Crystal Structure Descriptions, 2 nd edition
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1 1 Crystal Structure Descriptions, 2 nd edition In this appendix, most of the crystal structure types introduced in the main text are formally described by means of their chemical formulas, StrukturBericht symbols, space groups, lattice parameters, special atom positions, etc. In addition, examples of actual compounds with these structures are given, along with their lattice parameters. All lattice parameters are stated in nm. Structure types are listed in the order in which they appear in the text, and are sequentially numbered. Most of the structural data in this appendix was extracted from the following sources: P. Villars, Pearson s Handbook Desk Edition, ASM International, Materials Park, OH (1997); R.W.G. Wyckoff, Crystal Structures, John Wiley, New York (1963); C.S. Hurlbut and C. Klein, Manual of Mineralogy, 9th Edition, John Wiley and Sons, New York (1977). When consulting the tables on the following pages, one must be aware of the fact that many compounds can have multiple crystal structures; it is always a good idea to consult the original sources listed above (and others) to verify that the correct structure is obtained. In particular, the examples of structures of a given structure type will often include metastable structures, or high temperature/high pressure phases; we refer the reader to the original sources for those details. Furthermore, atom coordinates provided in this appendix have been used with the sole purpose of creating structure visualizations; this means that sites with partial occupancy will show up in a structure drawing as fully occupied sites. The reader who wishes to compute x-ray powder patterns for any of these structures should consult the original citations to make sure that all site occupancies are properly accounted for. The compound names for intermetallics are listed in the same convention as in Pearson s lists, namely an alphabetical ranking of all the elements in the compound, except for the prototype chemical formulas, for which we follow the list by J. Lima de Faria (J. Lima de Faria, Structural Classification and Notation, Chapter 1 in Intermetallic Compounds, Vol. 3, edited by J.H. Westbrook and R.L. Fleischer, John Wiley and Sons, New York (2002)). For instance, BiF 3 is the prototype for the D0 3 structure, which has Mg 3 Pr and AlFe 3 as example compounds; note that the elements are listed alphabetically, so that the AB 3 compound is sometimes written as B 3 A. The only exception will be when the conventional prototype name is not in alphabetical order, for instance ZnS, in which case we do not change the order to SZn. The present version of this structures appendix was completed on June 16, 2013; updates containing corrections will be posted as needed.
2 2 Table A.0. Alphabetical list of all prototype structures described in this appendix, along with the page number on which the complete description can be found. Note that for compounds, constituent elements are ranked alphabetically. If you know the structure number, then the page number is obtained simply by adding 2. Prototype Page Prototype Page Prototype Page AgBa 2 Ca 3 Cu 4 O CaTiO 3 49 β-mn 28 AlCu 2 Mn 11 CaSiO 3 82 NaAlSi 2 O 6 83 α-al-mn-si 44 CdI 2 51 Na 4 Al 3 Si 3 O 12 CO 89 Al 3 Nb 10 Ni 9 40 C 6 H NaCl 9 Al 2 O 3 48 CsCl 12 Nd 2 CuO 4 60 Al 2 SiO 5 (Kyanite) 79 CO 2 99 NiAs 17 Al 2 SiO 5 (Sillimanite) 80 Co 5 Cr 2 Mo 3 42 Ni 3 Sn 18 Al 2 Si 2 O 5 (OH) 4 86 CrFe 38 PbBi 2 Nb 2 O 9 54 Al 3 Ti 30 Cr 3 Si 31 Cr 9 Mo 21 Ni Al 2 Zr 3 33 CuFeS 2 15 γ-se 23 Al 3 Zr 4 32 Cu 3 α-sio 2 87 As 22 Cu 2 Mg 34 β-sio 2 88 AuCu 6 Fe 2 B 46 β-sn 20 AuCu 3 7 Fe 3 C 45 Sr 8 Ga 16 Ge B 2 CoW 2 37 α-feo(oh) 93 Sr 33 Bi 24+δ Al 48 O δ 2 91 BaFe 12 O β-feo(oh,cl) 94 Ti 2 CS 56 Ba 1 x K x BiO 3 58 γ-feo(oh) 95 TiO 2 52 BaPb 1 x Bi x O 3 57 Fe 23 Zr 6 47 TlBa 2 CuO 5 70 (Ba,Sr)CuO 4 75 α-ga 26 TlBa 2 CaCu 2 O 7 71 Be 3 Al 2 Si 6 O α-hg 25 TlBa 2 Ca 2 Cu 3 O 9 72 BiF 3 10 H 2 O(I h ) 97 TlBa 2 Ca 3 Cu 4 O Bi 2 Sr 2 CuO 6+x 62 H 2 O(I c ) 98 Tl 2 Ba 2 CuO 6+x 66 Bi 2 Sr 2 CaCu 2 O 8+x 63 In 21 Tl 2 Ba 2 CaCu 2 O 8+x 67 Bi 2 Sr 2 Ca 2 Cu 3 O 10+x 64 KFe 3 (SO 4 ) 2 (OH) 6 96 Tl 2 Ba 2 Ca 2 Cu 3 O 10+x 68 Bi 2 Sr 2 Ca 3 Cu 4 O 12+x 65 α-la 19 Tl 2 Ba 2 Ca 3 Cu 4 O 12+x 69 C 8 La 2 CuO 4 59 α-u 29 C-graphite 24 Mg 5 W 4 Ca 2 (Al,Fe)Al 2 Si 3 O 13 H 81 MgAl 2 O 4 50 W 6 Fe 7 39 CaAl 2 Si 4 O 12 6H 2 O 90 Mg 32 (Al,Zn) 49 ) 43 YBa 2 Cu 3 O 7 x 61 CaF 2 14 MgNi 2 36 ZnS(zinc-blende) 13 Ca 3 Fe 2 Si 3 O Mg 2 SiO 4 76 ZnS(wurtzite) 16 CaMgSi 2 O 6 92 MgZn 2 35 ZnWO 4 55 Ca 2 Mg 5 (Si 8 O 22 )(OH) 3 85 α-mn 27 ZrSiO 4 78
3 3 Structure 1 Prototype: Cu SBS/PS: A1/cF4 SG # 225: Fm 3m (O 5 h ) Lattice complex: 4a(0,0,0) Element a Element a Element a Element a Cu Ag Au Al Ni Pd Pt Pb Table A.1. Representative elements for Structure 1. Pearson s tables list 485 intermetallic compounds (mostly solid solutions) with this structure type.
4 4 Structure 2 Prototype: W SBS/PS: A2/cI2 SG # 229: Im 3m (O 9 h ) Lattice complex: 2a(0,0,0) Element a Element a W Fe Cr Mo Ta Ba Table A.2. Representative elements for Structure 2. Pearson s tables list 333 intermetallic compounds (mostly solid solutions) with this structure type.
5 5 Structure 3 Prototype: Mg SBS/PS: A3/hP2 SG # 194: P6 3 /mmc (D 4 6h ) Lattice complex: 2d( 2 3, 1 3, 4 1) Compound a c c a Compound a c c a Mg Be Zn Cd Ti Zr Ru Os Re Sm Table A.3. Representative elements for Structure 3. Pearson s tables list 120 intermetallic compounds (mostly solid solutions) with this structure type.
6 6 Structure 4 Prototype: AuCu SBS/PS: L1 0 /tp4 (or tp4 with centered cell) SG # 123: P4/mmm (D 1 4h ) Lattice complex: 2e(0, 1 2, 1 2 ); 1a(0,0,0) and 1c( 1 2, 1 2,0) Compound a c c a Compound a c c a AuCu AgTi AlTi CoPt CrPd FePd MnNi PtZn Table A.4. Representative compounds for Structure 4. Pearson s tables list 97 intermetallic compounds with this structure type.
7 7 Structure 5 Prototype: AuCu 3 SBS/PS: L1 2 /cp4 SG # 221: Pm 3m (O 1 h ) Lattice complex: 1a(0,0,0); 3c(0, 1 2, 1 2 ) Compound a Compound a Compound a Compound a AuCu AgPt AlNi TiZn AlPt Al 3 Er Al 3 U Pd 3 Y Table A.5. Representative compounds for Structure 5. Pearson s tables list 436 intermetallic compounds with this structure type.
8 8 Structure 6 Prototype: C (diamond) SBS/PS: A4/cF8 SG # 227: Fd 3m (O 7 h ) Lattice complex: 8a(0,0,0) Element a Element a C Si Ge α-sn Table A.6. Representative elements for Structure 6. Pearson s tables list 16 intermetallic compounds with this structure type.
9 9 Structure 7 Prototype: NaCl (rock salt) SBS/PS: B1/cF8 SG # 225: Fm 3m (O 5 h ) Lattice complex: 4a(0,0,0); 4b( 2 1, 1 2, 2 1) Compound a Compound a Compound a NaCl MgO FeO MgS BaSe CaTe LiF BrNa TiN Table A.7. Representative compounds for Structure 7. Pearson s tables list 799 intermetallic compounds with this structure type.
10 10 Structure 8 Prototype: BiF 3 SBS/PS: D0 3 /cf16 SG # 225: Fm 3m (O 5 h ) Lattice complex: 4a(0,0,0); 4b( 1 2, 1 2, 1 2 ) and 8c( 1 4, 1 4, 1 4 ) Compound a Compound a Compound a BiF BiLi Cd 3 Pr CeMg Cu 3 Sb Fe 3 Si Mg 3 Pr AlFe Mn 3 Si Table A.8. Representative compounds for Structure 8. Pearson s tables consider both D0 3 and L2 1 structure types under the BiF 3 prototype, and list 394 intermetallic compounds with this structure type.
11 11 Structure 9 Prototype: AlCu 2 Mn (Heusler) SBS/PS: L2 1 /cf16 SG # 225: Fm 3m (O 5 h ) Lattice complex: 8c( 4 1, 1 4, 4 1); 4a(0,0,0); 4b( 2 1, 1 2, 2 1) Compound a Compound a Compound a AlCu 2 Mn Cu 2 MnSb Cu 2 FeSn AlCu 2 Hf AlNi 2 Ti GaMnNi 2 0.xxxx Co 2 MnSn AlCo 2 Nb AlCo 2 Ta Table A.9. Representative compounds for Structure 9. Pearson s tables consider both D0 3 and L2 1 structure types under the BiF 3 prototype, and list 394 intermetallic compounds with this structure type.
12 12 Structure 10 Prototype: CsCl SBS/PS: B2/cP2 SG # 221: Pm 3m (O 1 h ) Lattice complex: 1a(0,0,0); 1b( 2 1, 2 1, 1 2 ) Compound a Compound a Compound a Compound a CsCl BrCs AlCo AgMg CoTi CuZn FeTi NiTi Table A.10. Representative compounds for Structure 10. Pearson s tables list 461 intermetallic compounds with this structure type.
13 13 Structure 11 Prototype: ZnS (zinc-blende) SBS/PS: B3/cF8 SG # 216: F 43m (Td 2) Lattice complex: 4a(0,0,0); 4c( 4 1, 4 1, 1 4 ) Compound a Compound a Compound a Compound a ZnS AlP BeSe SeZn TeZn GaP AsGa GaSb InP CdTe AlAs Table A.11. Representative compounds for Structure 11. Pearson s tables list 247 intermetallic compounds with this structure type.
14 14 Structure 12 Prototype: CaF 2 (fluorite) SBS/PS: C1/cF12 SG # 225: Fm 3m (O 5 h ) Lattice complex: 4a(0,0,0); 8c( 4 1, 4 1, 4 1) Compound a Compound a Compound a CaF F 2 Sr BaCl O 2 Pb O 2 U Li 2 O Na 2 Se K 2 S ORb Table A.12. Representative compounds for Structure 12. Pearson s tables list 137 intermetallic compounds with this structure type.
15 15 Structure 13 Prototype: CuFeS 2 (chalcopyrite) SBS/PS: E1 1 /ti16 SG # 122: I 42d (D 12 2d ) Lattice complex: 4a(0,0,0); 4b(0,0, 2 1); 8d(x, 1 4, 8 1) with x = 1 4 Compound a c Compound a c CuFeS AgAlTe AlCuSe CdGeP Table A.13. Representative compounds for Structure 13. Pearson s tables list 132 intermetallic compounds with this structure type.
16 16 Structure 14 Prototype: ZnS(wurtzite) SBS/PS: B4/hP4 SG # 186: P6 3 mc (C6v 4 ) Lattice complex: 2b( 1 3, 2 3,z) with z = 0; 2b( 1 3, 2 3 z) with z = 3 8 Compound a c Compound a c ZnO ZnS BP GaN Table A.14. Representative compounds for Structure 14. Pearson s tables list 86 intermetallic compounds with this structure type.
17 17 Structure 15 Prototype: NiAs SBS/PS: B8 1 /hp4 SG # 194: P6 3 mmc (D 4 6h ) Lattice complex: 2a(0,0,0); 2c( 3 1, 3 2, 1 4 ) Compound a c Compound a c NiAs AuSe NbSb CrS Table A.15. Representative compounds for Structure 15. Pearson s tables list 217 intermetallic compounds with this structure type.
18 18 Structure 16 Prototype: Ni 3 Sn SBS/PS: D0 19 /hp8 SG # 194: P6 3 mmc (D 4 6h ) Lattice complex: 2c( 1 3, 2 3, 1 4 ); 6h(x,2x, 1 4 ) with x = 5 6 Compound a c Compound a c Ni 3 Sn Fe 3 Ga InTi Al 3 Sm Table A.16. Representative compounds for Structure 16. Pearson s tables list 106 intermetallic compounds with this structure type.
19 19 Structure 17 Prototype: α-la SBS/PS: A3 /hp4 SG # 194: P6 3 mmc (D 4 6h ) Lattice complex: 2a(0,0,0) and 2c( 3 1, 3 2, 1 4 ) Compound a c Compound a c α-la Nd Gd Sm Table A.17. Representative compounds for Structure 17. Pearson s tables list 34 intermetallic compounds with this structure type.
20 20 Structure 18 Prototype: β-sn SBS/PS: A5/tI4 SG # 141: I4 1 /amd (D 19 4h ) Lattice complex: 4a(0,0,0) with origin (1) offset (0, 4 1, 1 8 ) from the center of symmetry Compound a c Compound a c β-sn Ge Table A.18. Representative compounds for Structure 18. Pearson s tables list 20 intermetallic compounds with this structure type.
21 21 Structure 19 Prototype: In SBS/PS: A6/tI2 SG # 139: I4/mmm (D 17 4h ) Lattice complex: 2a(0,0,0) Compound a c Compound a c In Pa Table A.19. Representative compounds for Structure 19. Pearson s tables list 28 intermetallic compounds with this structure type.
22 22 Structure 20 Prototype: As SBS/PS: A7/hR2 SG # 166: R 3m (D 5 3d ) Lattice complex: 6c(0,0,z) with z = Compound a c Compound a c As Bi Table A.20. Representative compounds for Structure 20. Pearson s tables list 21 intermetallic compounds with this structure type.
23 23 Structure 21 Prototype: γ-se SBS/PS: A8/hP3 SG # 152: P (D 4 3 ) Lattice complex: 3a(0.7364,0, 3 1) Compound a c Compound a c Se Te Table A.21. Representative compounds for Structure 21.
24 24 Structure 22 Prototype: C-graphite SBS/PS: A9/hP4 SG # 194: P6 3 mmc (D 4 6h ) Lattice parameters: a = , c = Lattice complex: 2b(0,0, 4 1), 2c( 1 3, 3 2, 1 4 ).
25 25 Structure 23 Prototype: α-hg SBS/PS: A10/hR1 SG # 166: R 3m (D 5 3d ) Lattice parameters: a = , c = Lattice complex: 1a(0,0,0)
26 26 Structure 24 Prototype: α-ga SBS/PS: A10/oC8 SG # 64: Cmca (D 18 2h ) Lattice parameters: a = , b = , c = Lattice complex: 8 f (0,y,z) with y = and z =
27 27 Structure 25 Prototype: α-mn SBS/PS: A12/cI58 SG # 217: I 43m (T 3 d ) Lattice parameters: a = Lattice complex: 2a(0,0,0), 8c(x,x,x) with x = 0.317, 24g(x,x,z) with (x,z)= (0.356,0.42) and (0.089,0.278).
28 28 Structure 26 Prototype: β-mn SBS/PS: A13/cP20 SG # 213: P (O 7 ) Lattice parameters: a = Lattice complex: 8c(x,x,x), x = ; and 12d( 1 8,y,y ) with y =
29 29 Structure 27 Prototype: α-u SBS/PS: A20/oC4 SG # 63: Cmcm (D 17 2h ) Lattice parameters: a = , b = , c = Lattice complex: 4c(0,y, 1 4 ) with y =
30 30 Structure 28 Prototype: Al 3 Ti SBS/PS: D0 22 /ti8 SG # 139: I4/mmm (D 17 4h ) Lattice complex: 2a(0,0,0); 2b(0,0, 2 1) and 4d(0, 1 2, 4 1) Compound a c Compound a c Al 3 Ti Al 3 Ta Al 3 Hf Ga 3 Ta Pt 3 V Pd 3 V Table A.22. Representative compounds for Structure 28. Pearson s tables list 44 intermetallic compounds with this structure type.
31 31 Structure 29 Prototype: Cr 3 Si SBS/PS: A15/cP8 SG # 223: Pm 3n (O 3 h ) Lattice complex: 2a(0,0,0); 6c( 4 1,0, 1 2 ) Compound a Compound a Cr 3 Si AuZr GeMo IrTi CoV Mo 3 Os BiNb Re 7 V Ti 4 Tl Nb 38 Si 24 V Table A.23. Representative compounds for Structure 29. The compounds with stoichiometry deviating from the nominal A 3 B composition typically have defect arrangements (vacancies) accommodating the deviation. Pearson s tables list 213 intermetallic compounds with this structure type.
32 32 Structure 30 Prototype: Al 3 Zr 4 SBS/PS: /hp7 SG # 174: P 6 (C3h 1 ) Lattice complex: 1b(0,0, 1 2 ), 1 f ( 2 3, 1 3, 1 2 ) and 2h( 1 3, 2 3, 4 1 ); 3 j( 1 3, 6!,0) Compound a c Compound a c Al 3 Zr Al 40 Nb 10 Zr Al 3 Hf Al 33 Cu 10 Zr Table A.24. Representative compounds for Structure 30. Pearson s tables list 4 intermetallic compounds with this structure type.
33 33 Structure 31 Prototype: Al 2 Zr 3 SBS/PS: /tp20 SG # 136: P4 2 /mnm (D 14 4h ) Lattice complex: 4d(0, 2 1, 1 4 ), 4 f (x,x,0) with x = 0.34 and 4g(x, x,0) with x = 0.20; 8 j(x,x,z) with x = 1 8 and z = Compound a c Compound a c Al 2 Zr Al 2 Dy Ga 2 Gd Li 2 Sr Al 2 Y Ce 3 Ga Table A.25. Representative compounds for Structure 31. Pearson s tables list 17 intermetallic compounds with this structure type.
34 34 Structure 32 Prototype: Cu 2 Mg (Laves Phase) SBS/PS: C15/cF24 SG # 227: Fd 3m (O 7 h ) Lattice complex: 16d( 8 5, 5 8, 5 8 ); 8a(0,0,0) Compound a Compound a Compound a Cu 2 Mg Be 2 Ta CaNi DyMn EuPt Fe 2 Tb Li 2 Pt Mg 2 Sn Mg 2 Si Table A.26. Representative compounds for Structure 32. Pearson s tables list 1476 intermetallic compounds (many solid solutions) with this structure type.
35 35 Structure 33 Prototype: MgZn 2 (Laves Phase) SBS/PS: C14/hP12 SG # 194: P6 3 /mmc (D 4 6h ) Lattice complex: 4 f ( 1 3, 2 3,z) with z = ; 2a(0,0,0) and 6h(x,2x, 4 1 ) with x = Compound a c Compound a c MgZn Al 2 Hf BeV Cu 2 Yb Co 2 Nb Mn 3 SiW Table A.27. Representative compounds for Structure 33. Pearson s tables list 497 intermetallic compounds (many solid solutions) with this structure type.
36 36 Structure 34 Prototype: MgNi 2 (Laves Phase) SBS/PS: C36/hP24 SG # 194: P6 3 /mmc (D 4 6h ) Lattice complex: 4e(0,0,z) with z = 0.094; 4 f ( 1 3, 2 3,z) with z = 0.844; 4 f ( 3 1, 3 2,z) with z = 0.125; 6g( 1 2,0,0); 6h( 1 6, 1 3, 1 4 ) Compound a c Compound a c MgNi EuNi HfZn Cr 2 Ti HfMn Cr 2 Zr Table A.28. Representative compounds for Structure 34. Pearson s tables list 40 intermetallic compounds (many solid solutions) with this structure type.
37 37 Structure 35 Prototype: B 2 CoW 2 SBS/PS: /oi10 SG # 71: Immm (D 25 2h ) Lattice complex: 2a(0,0,0); 4 f (x, 2 1,0) with x = 0.205; 4h(0,y, 1 2 ) with y = 0.30 Compound a b c B 2 CoW AlGd 2 Ni B 2 NiW Cs 2 PtTe Table A.29. Representative compounds for Structure 35. Pearson s tables list 27 intermetallic compounds with this structure type.
38 38 Structure 36 Prototype: CrFe (σ Phase) SBS/PS: D8 b /tp30 SG # 136: P4 2 /mnm (D 14 4h ) Lattice complex: M1 (metal atom 2a(0,0,0); 4 f (x,x,0) with x = ; 8i(x,y,0) with x = and y = ; 8i(x,y,0) with x = and y = ; 4 j(x,x,z) with x = and z = Compound a c Compound a c CrFe FeV FeMo Mn 2 Mo PdTa U Table A.30. Representative compounds for Structure 36. Pearson s tables list 84 intermetallic compounds with this structure type.
39 39 Structure 37 Prototype: W 6 Fe 7 (µ Phase) SBS/PS: D8 5 /hr13 SG # 166: R 3m (D 5 3d ) Lattice complex: hexagonal reference frame; 3a(0, 0, 0) and 18h(x, x, z) with x = and z = 0.257; 6c(0,0,z) with z = 0.167, z = 0.346, z = Compound a c Compound a c W 6 Fe Co 7 Nb Mn 6 Si Ta 6 Zn Al 3 Nb 5 Ni CuNiTa Table A.31. Representative compounds for Structure 37. Pearson s tables list 36 intermetallic compounds with this structure type.
40 40 Structure 38 Prototype: Al 3 Nb 10 Ni 9 (M Phase) SBS/PS: /op52 SG # 62: Pnma (D 16 2h ) Lattice parameters: a = , b = , c = nm Lattice complex: 4c(x, 1 4,z) with (x,z) equal to (0.0593,0.8506), (0.2996, ), (0.5242, ), (0.6164, ), (0.0144, ), and (0.8388, ); Al and Ni are in solid solution on the following sites: 4c(x, 1 4,z) with (x, z) equal to (0.0714, ), (0.3255, ), and (0.8168, ), and 8d(x, y, z) with (x, y, z) equal to (0.1118, , ) and (0.2550, , )
41 41 Structure 39 Prototype: Cr 9 Mo 21 Ni 20 (P Phase) SBS/PS: /op56 SG # 62: Pnma (D 16 2h ) Lattice parameters: a = , b = , c = nm Lattice complex: the metal atoms are distributed over the following sites: 4c(x, 4 1,z) with (x,z) equal to (0.1134,0.0737), (0.2547,0.1363), (0.1578, ), (0.1819, ), (0.3253, ), (0.4536, ), (0.4047, ), (0.0780, ), (0.3650, ), and (0.0355, ); and 8d(x, y, z) with (x, y, z) equal to (0.5375, , ) and (0.2883, , ).
42 42 Structure 40 Prototype: Co 5 Cr 2 Mo 3 (R Phase) SBS/PS: /hr53 SG # 148: R 3 (C3i 2 ) Lattice parameters: a = , c = nm Lattice complex: the metal atoms are distributed over the following sites: 3b(0,0, 2 1 ); 6c(0,0,z) with z equal to and ; 18 f (x,y,z) with (x, y, z) equal to (0.0509, , ), (0.0212, , ), (0.2250, , ), (0.1759, , ), (0.1132, , ), (0.0330, , ), (0.1596, , ), and (0.2671, , )
43 43 Structure 41 Prototype: Mg 32 (Al,Zn) 49 ) SBS/PS: /ci162 SG # 204: Im 3 (Th 5) Lattice complex: 2a(0,0,0); 24g(0,y,z) with y = and z = ; 24g(0,y,z) with y = and z = ; 48h(x,y,z) with y = 0.168, z = and z = ; 16 f (x,x,x) with x = ; 24g(0,y,z) with y = and z = ; 12e(x,0, 1 2 ) with x = ; 12e(x,0, 1 2 ) with x = Compound a Mg 32 (Al,Zn) Table A.32. Representative compound for Structure 41.
44 44 Structure 42 Prototype: α-al-mn-si SBS/PS: /cp138 SG # 200: Pm 3 (Th 1) Lattice complex: 12 j(y,z,0) with y = , z = ; 12k(y,z, 1 2 ) with y = , z = ; 6e(x,0,0); with x = ; 6h(x, 1 2, 1 2 ) with x = ; 6 f (x,0, 2 1 ) with x = ; 12 j(y,z,0) with y = and z = ; 12k(y,z, 2 1 ) with y = and z = 0.399; 12 j(y,z,0) with y = , z = ; 12k(y,z, 1 2 ) with y = , z = ; 24l(x,y,z) with x = , y = , z = 0.298; 24l(x,y,z) with x = , y = , z = Compound a α-al-mn-si Table A.33. Representative compound for Structure 42.
45 45 Structure 43 Prototype: Fe 3 C SBS/PS: /op16 SG # 62: Pnma (D 16 2h ) Lattice complex: 2c(x, 4 1,z) with x = and z = 0.837; and 8d(x,y,z) with x = 0.181,z = 0.063, and z = 0.337; 2c(x, 4 1,z) with x = and z = Compound a b c Fe 3 C Table A.34. Representative compound for Structure 43.
46 46 Structure 44 Prototype: Fe 2 B SBS/PS: /ti12 SG # 140: I4/mcm (D 18 4h ) Lattice complex: 8h(x, x,0) with x = ; and 4a(0,0, 1 4 ). Compound a c Fe 2 B Table A.35. Representative compound for Structure 44.
47 47 Structure 45 Prototype: Fe 23 Zr 6 SBS/PS: /cf116 SG # 225: Fm 3m (O 5 h ) Lattice complex: 4b( 2 1, 1 2, 1 2 ); and 24d(0, 4 1, 4 1 ); and 32 f (x,x,x) with x = and x = 0.178; 24e(x,0,0) with x = Compound a Mn 23 Zr Fe 23 Zr Table A.36. Representative compounds for Structure 45.
48 48 Structure 46 Prototype: Al 2 O 3 SBS/PS: D5 1 /hr30 SG # 167: R 3c (D 3d 6 ) Lattice complex: Al@ 12c(0,0,z) with z = ; and O@ 18e(x,0, 1 4 ) with x = ; Compound a c Al 2 O Table A.37. Structural data for corundum: Structure 46.
49 49 Structure 47 Prototype: CaTiO 3 SBS/PS: E2 1 /cp5 SG # 221: Pm 3m (O 1 h ) Lattice complex: Ti@ 1b( 1 2, 1 2, 1 2 ); and O@ 3d( 1 2, 1 2,0); and Ca@ 1a(0,0,0). Compound a CaTiO MgSiO Table A.38. Structural data for Structure 47.
50 50 Structure 48 Prototype: MgAl 2 O 4 SBS/PS: H1 1 /cf56 SG # 227: Fd3m (O 7 h ) Lattice complex: Mg@ 8a( 8 1, 1 8, 8 1); and Al@ 16d( 1 2, 1 2, 2 1 ); and O@ 32e(x, x, x) with x = Compound a Compound a MgAl 2 O ZnAl 2 O Fe 3 O (Zn,Mn,Fe)(Fe,Mn) 2 O FeCr 2 O Table A.39. Structural data for Structure 48.
51 51 Structure 49 Prototype: CdI 2 SBS/PS: C6/hP5 SG # 164: P 3m1 (D 3 3d ) Lattice parameters: a = , c = Lattice complex: Cd@ 1a(0,0,0); and I@ 2d( 3 1, 2 3,z) with z =
52 52 Structure 50 Prototype: TiO 2 SBS/PS: C4/tP6 SG # 136: P4 2 /mnm (D 4h 14 ) Lattice complex: Ti@ 2a(0, 0, 0); and O@ 4 f (x, x, 0) with x = Compound a c TiO Table A.40. Structural data for Structure 50.
53 53 Structure 51 Prototype: BaFe 12 O 19 SBS/PS: /hp64 SG # 194: P6 3 /mmc (D 4 6h ) Lattice complex: Ba@ 2d( 3 2, 1 3, 4 1); Fe@ 2a(0,0,0); 2b(0,0, 1 4 ); 4 f ( 1 3, 2 3,z) with z = ; 12k(x, 2x, z) with x = and z = 0.108; O@ 4e(0, 0, z) with z = 0.150; 4 f ( 1 3, 2 3,z) with z = 0.05; 6h(x,2x, 1 4 ) with x = 0.5; 12k(x,2x,z) with (x,z) = (0.167,0.050) and (0.5,0.150). Compound a c BaFe 12 O Ba 0.68 K 0.31 Ti 0.68 Fe 5.93 Mg 0.69 (Cr,Mn,Ni) 0.34 O 19 (Haggertyite) Table A.41. Structural data for Structure 51.
54 54 Structure 52 Prototype: PbBi 2 Nb 2 O 9 SBS/PS: /oa56 SG # 36: A2 1 am (C 12 2v ) Lattice complex: Pb@ 4a( 4 1,y, 1 2 ) with y = ; Bi@ 8b(x,y,z) with y = , y = and z = ; Nb@ 8b(x,y,z) with x = , y = and z = ; O@ 4a(x,y,0) with x = and y = ; 8b(x,y,z) with (x,y,z) = (0.3034,y = ,z = ), (0.5236,0.4977,0.2473); (0.5283, 0.027, ), and (0.5967, , ) Compound a b c PbBi 2 Nb 2 O Table A.42. Structural data for Structure 52.
55 55 Structure 53 Prototype: ZnWO 4 SBS/PS: /mp12 SG # 13: P2/c (C 2h 4 ) Lattice complex: Zn@ 2 f ( 1 2,y, 1 4 ) with y = 0.674; W@ 2e(0,y, 1 4 ) with y = ; O@ 4g(x, y, z) with (x, y, z) = (0.22, 0.11, 0.95) and (0.26, 0.38, 0.39). Compound a b c β ZnWO Table A.43. Structural data for Structure 53.
56 56 Structure 54 Prototype: Ti 2 CS SBS/PS: /hp8 SG # 194: P6 3 /mmc (D 4 6h ) Lattice complex: Ti@ 4e(0,0,z) with z = 0.1; C@ 2a(0,0,0); S@ 2d( 3 1, 2 3, 4 3). Compound a c Ti 2 CS Table A.44. Structural data for Structure 54.
57 57 Structure 55 Prototype: BaPb 1 x Bi x O 3 (0.05 < x < 0.30) SBS/PS: /ti5 SG # 140: I4/mcm (D 18 4h ) Lattice parameters: a = 0.605, c = Lattice complex: Pb,Bi@ 4b(0, ); Ba@ 4c(0,0,0); O@ 4d(0, 1 2,0) and 8e( 1 4, 4 1, 4 1);
58 58 Structure 56 Prototype: Ba 1 x K x BiO 3 (0.37 < x < 0.5) SBS/PS: /cp5 SG # 221: Pm3m (O h 1 ) Lattice parameters: a = Lattice complex: Bi@ 1a(0.5,0.5,0.5); Ba@ 1b(0,0,0); O@ 3d(0.5,0.5,0);
59 59 Structure 57 Prototype: La 2 CuO 4 SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: La@ xx(0, 0, z) with z = ; Cu@ xx(0, 0, 0); O@ xx(0, 2 1,0) and xx(0,0,z) with z =
60 60 Structure 58 Prototype: Nd 2 CuO 4 SBS/PS: /ti5 SG # 139: I4/mmm (D 4h 17 ) Lattice parameters: a = 0.395, c = Lattice complex: Nd@ xx(0, 0, z) with z = ; Cu@ xx(0, 0, 0); O@ xx(0, 1 2,0) and xx(0, 1 2, 1 4 ).
61 61 Structure 59 Prototype: YBa 2 Cu 3 O 7 x SBS/PS: /ti5 SG # 47: I4/mmm (D 17 4h ) Lattice parameters: a = , b = , c = Lattice complex: Y@ 1h( 1 2, 2 1, 1 2 ); Ba@ 2t( 1 2, 1 2,z) with z = ; Cu@ 1a(0,0,0) and 2t( 2 1, 1 2,z) with z = ; O@ 1e(0, 2 1,0), 2s( 2 1,0,z) with z = and 2r(0, 1 2,z) with z =
62 62 Structure 60 Prototype: Bi 2 Sr 2 CuO 6+x SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Bi@ xx( 2 1, 2 1,z) with z = 0.202; Sr@ xx(0,0,z) with z = 0.083; Cu@ xx( 1 2, 2 1,0); O@ xx(0, 2 1,0); xx( 1 2, 1 2,z) with z = and z =
63 63 Structure 61 Prototype: Bi 2 Sr 2 CaCu 2 O 8+x SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Bi@ xx( 1 2, 2 1,z) with z = ; Ca@ xx(0,0,0); Sr@ xx(0,0,z) with z = ; Cu@ xx( 2 1, 1 2,z) with z = 0.054; O@ xx(0, 1 2,z) with z = ; xx( 1 2, 2 1,z) with z = ; xx(x, 1 2,z) with x = and z =
64 64 Structure 62 Prototype: Bi 2 Sr 2 Ca 2 Cu 3 O 10+x SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = 3.70 Lattice complex: Bi@ xx( 2 1, 1 2,z) with z = 0.22; Ca@ xx(0,0,z) with z = 0.046; Sr@ xx(0,0,z) with z = 0.144; Cu@ xx( 2 1, 1 2,0); xx( 1 2, 2 1,z) with z = 0.089; O@ xx( 2 1,0,0); xx( 2 1, 2 1,z) with z = and z = ; xx( 2 1,0,z) with z =
65 65 Structure 63 Prototype: Bi 2 Sr 2 Ca 3 Cu 4 O 12+x SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Bi@ xx( 2 1, 2 1,z) with z = 0.224; Ca@ xx(0,0,0); xx(0,0,z) with z = 0.076; Sr@ xx(0,0,z) with z = 0.138; Cu@ xx( 2 1, 2 1,z) with z = and z = 0.136; O@ xx( 1 2, 2 1,z) with z = and z = 0.268; xx( 1 2,0,z) with z = and z =
66 66 Structure 64 Prototype: Tl 2 Ba 2 CuO 6+x SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Tl@ xx( 1 2, 2 1,z) with z = 0.202; Ba@ xx(0,0,z) with z = 0.083; Cu@ xx( 1 2, 2 1,0); O@ xx(0, 2 1,0); xx( 1 2, 1 2,z) with z = and z =
67 67 Structure 65 Prototype: Tl 2 Ba 2 CaCu 2 O 8+x SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Tl@ xx( 1 2, 2 1,z) with z = ; Ca@ xx(0,0,0); Ba@ xx(0,0,z) with z = ; Cu@ xx( 2 1, 1 2,z) with z = 0.054; O@ xx(0, 1 2,z) with z = ; xx( 1 2, 2 1,z) with z = ; xx(x, 1 2,z) with x = and z =
68 68 Structure 66 Prototype: Tl 2 Ba 2 Ca 2 Cu 3 O 10+x SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Tl@ xx( 1 2, 1 2,z) with z = 0.22; Ca@ xx(0,0,z) with z = 0.046; Ba@ xx(0,0,z) with z = 0.144; Cu@ xx( 2 1, 2 1,0); xx( 1 2, 2 1,z) with z = 0.089; O@ xx( 1 2,0,0); xx( 2 1, 2 1,z) with z = and z = ; xx( 2 1,0,z) with z =
69 69 Structure 67 Prototype: Tl 2 Ba 2 Ca 3 Cu 4 O 12+x SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Tl@ xx( 2 1, 1 2,z) with z = 0.224; Ca@ xx(0,0,0); xx(0,0,z) with z = 0.076; Ba@ xx(0,0,z) with z = 0.138; Cu@ xx( 1 2, 1 2,z) with z = and z = 0.136; O@ xx( 1 2, 2 1,z) with z = and z = 0.268; xx( 1 2,0,z) with z = and z =
70 70 Structure 68 Prototype: TlBa 2 CuO 5 SBS/PS: /ti5 SG # 123: P4/mmm (D 17 4h ) Lattice parameters: a = 0.385, c = Lattice complex: Tl@ xx( 2 1, 1 2,0); Ba@ xx(0,0,z) with z = 0.298; Cu@ xx( 2 1, 1 2, 2 1); O@ xx(0,0,0); xx(0, 2 1, 1 2 ); xx( 1 2, 1 2,z) with z =
71 71 Structure 69 Prototype: TlBa 2 CaCu 2 O 7 SBS/PS: /ti5 SG # 123: P4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Tl@ xx(0,0,0); Ba@ xx( 2 1, 1 2,z) with z = ; Ca@ xx( 2 1, 1 2, 1 2 ); Cu@ xx(0,0,z) with z = ; O@ xx( 2 1, 1 2,0); xx(0,0,z) with z = 0.164; xx( 1 2,0,z) with z =
72 72 Structure 70 Prototype: TlBa 2 Ca 2 Cu 3 O 9 SBS/PS: /ti5 SG # 123: P4/mmm (D 17 4h ) Lattice parameters: a = , c = Lattice complex: Tl@ xx(0,0,0); Ba@ xx( 1 2, 1 2,z) with z = 0.176; Ca@ xx( 1 2, 1 2,z) with z = 0.397; Cu@ xx(0,0, 2 1 ); xx(0,0,z) with z = 0.302; O@ xx( 1 2, 1 2,0); xx(0, 2 1, 2 1); xx(0, 1 2,z) with z = 0.304; xx(0,0,z) with z =
73 73 Structure 71 Prototype: TlBa 2 Ca 3 Cu 4 O 11 SBS/PS: /ti5 SG # 139: I4/mmm (D 17 4h ) Lattice parameters: a = 0.385, c = Lattice complex: Tl@ xx(0,0,0); Ba@ xx( 2 1, 2 1,z) with z = 0.150; Ca@ xx( 1 2, 1 2, 1 2 ); xx( 2 1, 1 2,z) with z = ; Cu@ xx(0,0,z) with z = and z = ; O@ xx( 2 1, 1 2,0); xx(0,0,z) with z = 0.15; xx( 1 2,0,z) with z = and z =
74 74 Structure 72 Prototype: AgBa 2 Ca 3 Cu 4 O 10 SBS/PS: /ti5 SG # 83: P4/m (D 17 4h ) Lattice parameters: a = 0.386, c = 1.81 Lattice complex: Ag@ xx(0,0,0); Ba@ xx( 2 1, 1 2,z) with z = 0.883; Ca@ xx( 1 2, 1 2, 2 1); xx( 2 1, 1 2,z) with z = 0.677; Cu@ xx(0,0,0); xx(0,0,z) with z = and z = ; O@ xx( 2 1, 1 2,0); xx(0, 2 1,z) with z = and z = ; xx(0, 0, z) with z =
75 75 Structure 73 Prototype: (Ba,Sr)CuO 4 SBS/PS: /ti5 SG # 123: P4/mmm (D 4h 17 ) Lattice parameters: a = 0.393, c = Lattice complex: Ba,Sr@ xx( 1 2, 1 2, 1 2 ); Cu@ xx(0,0,0); O@ xx(0, 1 2,0).
76 76 Structure 74 Prototype: Forsterite: Mg 2 SiO 4 SBS/PS: S1 2 /op28 SG # 62: Pbnm (D 16 2h ) Lattice parameters: a = , b = , c = Lattice complex: Mg@ 4a(0,0,0); and 4c(x,y, 1 4 ) with x = and y = ; O@ 4c(x,y, 4 1) with x = and y = ; 4c(x,y, 1 4 ) with x = and y = ; 8d(x,y,z) with x = , y = and z = ; Si@ 4c(x,y, 1 4 ) with x = and y =
77 77 Structure 75 Prototype: Garnet: Ca 3 Fe 2 Si 3 O 12 SBS/PS: /ci160 SG # 230: Ia 3 (O 10 h ) Lattice parameters: a = Lattice complex: Ca@ 24c( 1 8,0, 1 4 ); Fe@ 16a(0,0,0); O@ 96h(x,y,z) with x = , y = and z = ; Si@ 24d( 8 3,0, 1 4 ).
78 78 Structure 76 Prototype: Zircon ZrSiO 4 SBS/PS: /ti24 SG # 141: I4 1 /amd (D 19 4h ) Lattice parameters: a = 0.661, c = Lattice complex: Zr@ 4a(0, 3 4, 8 1 ); O@ 16h(0,y,z) with y = and z = ; Si@ 4b(0, 1 4, 3 8 ).
79 79 Structure 77 Prototype: Kyanite Al 2 SiO 5 SBS/PS: /tp16 SG # 2: P 1 (C i 1 ) Lattice parameters: a = ,b = ,c = ,α = 89.99,β = ,γ = Lattice complex: Al@ 2i(x, y, z) with (x, y, z) = (0.3254, 0.704, ), (0.2974, , ), (0.0998, , ), and (0.112, , ); O@ 2i(x, y, z) with (x, y, z) = (0.1095, , ), (0.123, , ), (0.2747, , ), (0.2831, , ), (0.1084, 0.152, ), (0.1219, , ), (0.2822, , ), (0.2915, , ), (0.5008, , 0.244) and (0.5015, , ); Si@ 2i(x, y, z) with (x, y, z) = (0.2962, , ) and (0.291, , ).
80 80 Structure 78 Prototype: Sillimanite Al 2 SiO 5 SBS/PS: /op32 SG # 62: Pbnm (Orthorhombic) Lattice parameters: a = , b = , c = Lattice complex: Al@ 4a(0,0,0); and 4c(x,y, 1 4 ) with x = and y = ; O@ 4c(x,y, 3 4 ) with (x,y) = (0.3605,0.4094), (0.4763,0.0015) and (0.3569, ); 8d(x, y, z) with (x, y, z)= (0.2747, , ), (0.2831, , ) and (0.1252,0.223,0.5145); Si@ 4c(x,y, 3 4 ) with x = and y = ;
81 81 Structure 79 Prototype: Epidote Ca 2 (Al,Fe)Al 2 Si 3 O 13 H SBS/PS: /mp44 SG # 11: P2 1 /m (C 2 2h ) Lattice parameters: a = ,b = 0.564,c = ,β = Lattice complex: Ca@ 2e(x, 4 1,z) with (x,z) = (0.2438,0.849) and (0.3968,0.579); Al@ 2a(0,0,0); 2c(0,0, 2 1); Fe@ 2e(x, 1 4,z) with x = and z = ; O@ 4 f (x, y, z) with (x, y, z) = (0.2339, , 0.041), (0.304,0.9809,0.3554) and (0.7957,0.0152,0.3382); 2e(x, 1 4,z) with (x,z) = (0.0838, ), (0.0528, ), (0.5281, ) and (0.6265, 0.099), (0.9582,0.8529), (0.9317,0.5922) and (0.4836, ); Si@ 2e(x, 1 4,z) with (x,z) = (0.6604,0.9527), (0.8156,0.6811) and (0.6851, ).
82 82 Structure 80 Prototype: Wollastonite-1T CaSiO 3 SBS/PS: /tc40 SG # 2: C 1 (Triclinic) Lattice parameters: a = ,b = 1.107,c = ,α = 99.51,β = ,γ = Lattice complex: Ca@ 2i(x, y, z) with (x, y, z) = (0.0208, , ), (0.0171, , ) and (0.0144, , ); O@ 2i(x, y, z) with (0.1163, , ), (0.1169, , ), (0.1149, , ), (0.1239, , ), (0.123, , ), (0.1152, , ), (0.2211, , ), (0.182, , ) and (0.1872, , ); Si@ 2i(x, y, z) with (x, y, z) = (0.2265, , ), (0.2267, , ), and (0.2264, , ).
83 83 Structure 81 Prototype: Jadeite NaAlSi 2 O 6 SBS/PS: /hp40 SG # 15: C2/c (C 2h 6 ) Lattice parameters: a = ,b = ,c = ,β = Lattice complex: Al@ 4e(0,y, 1 4 ) with y = 0.094; Na@ 4e(0,y, 1 4 ) with y = ; O@ 8 f (x, y, z) with (x, y, z) = (0.109, , ), (0.3608,0.263,0.2929), and (0.3433,0.007,0.0058); Si@ 8 f (x,y,z) with x = , y = and z =
84 84 Structure 82 Prototype: Beryl Be 3 Al 2 Si 6 O 18 SBS/PS: /hp40 SG # 192: P6/mmc (D 2 6h ) Lattice complex: a = ,c = Al@ 4c( 2 3, 3 1, 4 1); Be@ 6 f ( 1 2,0, 1 4 ); Cs@ 2a(0,0, 1 4 ); Na@ 2b(0,0,0); O@ 12l(x,y,0) with x = and y = ; and 24m(x,y,z) with x = , y = and z = ; Si@ 12l(x, y, 0) with x = and y =
85 85 Structure 83 Prototype: Tremolite Ca 2 Mg 5 (Si 8 O 22 )(OH) 3 SBS/PS: /mc78 SG # 12: C3/m (C 3 2h ) Lattice complex: a = ,b = ,c = ,β = Ca@ 4h(0,y, 2 1 ) with y = ; H@ 4i(x,0,z) with x = and z = ; Mg@ 2a(0,0,0); 4h(0,y, 1 2 ) with y = ; 4g(0,y,0) with y = 0.177; Na@ 2b(0, 2 1,0); O@ 8 j(x,y,z) with (x,y,z) = (0.1114,0.0847,0.2182), (0.1187, , 0.725)1, (0.3642, , ), (0.3467, , ) and (0.3437, , 0.591); 4i(x, 0, z) with (x, z)= (0.338, ) and (0.1082,0.7154); Si@ 8 j(x,y,z) with (x,y,z) = (0.2799,0.0842,0.2974) and (0.2882, , ).
86 86 Structure 84 Prototype: Kaolinite Al 2 Si 2 O 5 (OH) 4 SBS/PS: /tc26 SG # 1: C1 (Triclinic) Lattice parameters: a = 0.514,b = 0.893,c = 0.737,α = 91.8,β = 104.5,γ = 90 Lattice complex: All atoms in 1a(x, y, z) positions: Al(0.502, 0.172, 0.003) and (0.002, 0.33, 0.002); O(0.754, 0.315, 0.155), (0.69, 0.004, 0.157), (0.791, 0.165, 0.482), (0.612, 0.12, 0.455) and (0.108, 0.058, 0.455); OH(0.778, 0.18, 0.14), (0.278, 0.32, 0.38), (0.316, 0.008, 0.136) and (0.248, 0.184, 0.155); Si(0.8, 0.322, 0.382) and (0.8, 0.0, 0.385).
87 87 Structure 85 Prototype: α-quartz SiO 2 SBS/PS: C8/hP9 SG # 154: P (D 3 6 ) Lattice parameters: a = , c = Lattice complex: O@ 6c(x,y,z) with x = , y =, and z = ; Si@ 3a(x,0,0) with x = ; origin offset by (0,0, 1 3 ).
88 88 Structure 86 Prototype: β-quartz SiO 2 SBS/PS: /hp9 SG # 171: P6 2 (C 4 6 ) Lattice parameters: a = , c = Lattice complex: O@ 6c(x, y, z) with x = , y = and z = ; Si@ 3a( 2 1 1,0,0); origin offset by (0,0, 3 ).
89 89 Structure 87 Prototype: Na 4 Al 3 Si 3 O 12 Cl SBS/PS: /cp9 SG # 218: P 43n (T 4 d ) Lattice parameters: a = Lattice complex: Al@ 6c( 1 4, 1 2,0); Cl@ 2a(0,0,0); Na@ 8e(x,x,x);with x = 0.175; O@ 24i(x,y,z) with x = 0.15, y = and z = 0.44; and Si@ 6c( 1 4, 2 1,0);
90 90 Structure 88 Prototype: CaAl 2 Si 4 O 12 6H 2 O SBS/PS: /hr74 SG # 166: R 3m (D 5 3d ) Lattice parameters: a = 0.937,α = Lattice complex: (dehydrated form) Ca@ 1a(0, 0, 0) with 0.6 site occupancy, 2c(x,x,x) with x = and 0.35 site occupancy, 12i(x,y,z) with x = 0.09, y = and z = 0.47 and 0.16 site occupancy; O@ 6 f (x, x,0) with x = 0.284, 6g(x, x,0.5) with x = 0.124, 6h(x,x,z) with x = and z = 0.878, 6c(0,0,z) with z = 0.255; Al,Si@ 12i(x,y,z) with x = 0.095, y = and z =
91 91 Structure 89 Prototype: Fullerenoid Oxide Sr 33 Bi 24+δ Al 48 O δ 2 SBS/PS: /cf1784 SG # 216: F 43m (T 2 d ) Lattice parameters: a = Lattice complex: Bi@ 16e(x, x, x) with x = 0.85; 48h(x, x, z) with (x,z) = (0.3,0.5932) and ( , ;occ.0.7); Sr@ 4c( 4 3, 4 1, 3 4 ); and 48h(x, x, z) with (x, z) = ( , ) and ( , ); 16e(x,x,x) with x = and x = 0.587; Al@ 48h(x,x,z) with (x,z) = (0.0468, ), (0.0895, ), (0.7942, ) and (0.4545, ); O@ 16e(x,x,z) with x = and z = ; 24 f (0,0,z) with z = ; 24g( 4 3, 4 3,z) with z = ; 48h(x,z,z) with x = and y = , 48h(x,x,z) with x = and z = 0.312; 48h(x,y,z) with (x,y,z) = (0.51, 0.49, 0.345; occ.0.5) and (0.331, 0.372, 0.628; occ.1/3); 48h(x, y, x) with (x, y) = (0.4047, ) and (0.796, 0.890; occ.0.6); 96i(x, y, z) with (x, y, z) = (0.0421, , ; occ.0.5), (0.1577, , ), (0.9, 0.826, ; occ.0.5) and (0.273, , ).
92 92 Structure 90 Prototype: Diopside CaMgSi 2 O 6 SBS/PS: /mp16 SG # 15: C2/c (C 2h 6 ) Lattice parameters: a = ,b = ,c = ,β = Lattice complex: Ca@ 4e(0,y, 1 4 ) with y = ; Mg@ 4e(0,y, 1 4 ) with y =.9082; Si@ 8 f (x,y,z) with x = ,y = ,z = ; 8 f (x,y,z) with x = ,y = ,z = , x = ,y = 0.25,z =.318, x = ,y = ,z =
93 93 Structure 91 Prototype: Goethite α-feo(oh) SBS/PS: /op40 SG # 62: Pnma (D 16 2h ) Lattice parameters: a = 0.995, b = 0.301, c = Lattice complex: Fe@ 4c(x, 4 1,z) with x = 0.145,z = 0.955; H@ 4c(x, 1 4,z) with x = 0.92,z = 0.62; O@ 4c(x, 1 4,z) with x = 0.801,z = 0.288, x = 0.947,z =
94 94 Structure 92 Prototype: Akaganeite β-feo(oh,cl) SBS/PS: /mp40 SG # 12: I2/m (C 3 2h ) Lattice parameters: a = 1.06,b = ,c = ,β = Lattice complex: Fe@ (0.858, 0.0, 0.341), (0.339, 0.0, 0.141); Cl@ (0, 0, 0); O@ (0.663, 0.0, 0.29), (0.657, 0.0, 0.03), (0.293, 0.0, 0.357), (0.039, 0.0, 0.332).
95 95 Structure 93 Prototype: Lepidocrocite γ-feo(oh) SBS/PS: /oc24 SG # 63: Bbmm (D 17 2h ) Lattice parameters: a = 1.24,b = 0.387,c = Lattice complex: Fe@ 0.822, 0.25, 0.0); O@ 0.21, 0.25, 0.0); OH@ 0.425, 0.25, 0.0.
96 96 Structure 94 Prototype: Jarosite KFe 3 (SO 4 ) 2 (OH) 6 SBS/PS: /R60 SG # 166: R 3m (D 3d 5 ) Lattice parameters: a = , c = (hexagonal axes) Lattice complex: Fe@ 9d(x, x,z) with x = ,z = ; S@ 6c(0,0,z) with z = ; O@ 6c(0,0,z) with z = ; O@ 18h(x, x,z) with x = 0.218,z = ; K@ 3a(0,0,0); OH@ 18h(x, x,z) with x = , z =
97 97 Structure 95 Prototype: Ice- I h H 2 O SBS/PS: /hp12 SG # 194: P6 3 /mmc (D 4 6h ) Lattice parameters: a = , c = Lattice complex: H@ 4 f ( 3 1, 3 2,z) with z = 0.173; 12k(x,2x,z) with x = and z = 0.024; 4 f ( 1 3, 2 3,z) with z =
98 98 Structure 96 Prototype: Ice- I c H 2 O SBS/PS: /cf24 SG # 227: Fd 3m (O 7 h ) Lattice parameters: a = Lattice complex: H@ 16c( 1 8, 1 8, 8 1 ); O@ 8a(0,0,0).
99 99 Structure 97 Prototype: CO 2 -Cubic SBS/PS: /cp12 SG # 205: Pa 3 (T 6 h ) Lattice parameters: a = Lattice complex: O@ 8c(x,x,x) with x = and x = ; C@ 4a(0,0,0).
100 100 Structure 98 Prototype: C 6 H 6 SBS/PS: /op48 SG # 61: Pbca (D 15 2h ) Lattice parameters: a = 0.744, b = 0.955, c = Lattice complex: All positions 8c(x, y, z): C@ ( , , ), ( , 0.046, ) and ( , , ); H@ ( , , ), ( , , ) and ( , , ).
101 101 Structure 99 Prototype: Sr 8 Ga 16 Ge 30 SBS/PS: /cp48 SG # 223: Pm 3n (O 3 h ) Lattice complex: a = Sr@ 2a(0,0,0); 24k(0,y,z) with y = and z = ; Ge,Ga@ 6c( 4 1,0, 2 1 ); 16i(x,x,x) with x = ; 24k(0,y,z) with y = and z =
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