Cohesive Energies and Enthalpies: Complexities, Confusions, and Corrections

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Cohesive Energies and Enthalpies: Supplementary Information Complexities, Confusions, and Corrections Leslie Glasser a, * and Drew Sheppard b a Nanochemistry Research Institute, Department of Chemistry Curtin University, GPO Box U1987, Perth, WA 6845, Australia b Hydrogen Storage Research Group, Fuels and Energy Technology Institute, Department of Physics and Astronomy, Curtin University, GPO Box U1987, Perth, WA 6845, Australia 4 Figures 3 Tables * Corresponding author L. Glasser: Telephone: + 61 8 9848-3334 Fax: + 61 8 9266-4699 E-mail: l.glasser@curtin.edu.au S1

Table S1: Published experimental cohesive energies (column 2) in the energy units listed in column 1, followed by the formation enthalpy of the ionic solid and the enthalpies of the contributing atoms, finally summed in the column headed Sum. This result is to be compared with the cohesive energy converted a to kj mol -1 per formula unit in the penultimate column. 1 The integer factor n corrects from the particular formula unit used in column 2. The final column compares the thermodynamic summation with the published experimental cohesive energy. The data have been sorted into alphabetical order of the chemical formula (column 3). Energy unit ref Cohes. E. Material Δ f H Atom Contributions / kj mol -1 Enthalpy Sum Cohes. E. n n Cohes. E. /kj mol -1 M(g) Δ f H(M,g) X(g) Δ f H(X,g) /kj mol -1 Enthalpy Sum /n Cohes E. ev 2 10.65 Al 2 O 3-1675.7 Al(g) 660.0 O(g) 747.5 3083.2 1027.6 3 3082.8 1.00 kcal 3 178.9 AlAs -116.3 Al(g) 330.0 As(g) 278.4 724.7 748.5 1 748.5 0.97 kcal 3 198.0 AlP -111.7 Al(g) 330.0 P(g) 316.4 758.1 828.4 1 828.4 0.92 kcal 3 165.0 AlSb -50.4 Al(g) 330.0 Sb(g) 262.3 642.7 690.4 1 690.4 0.93 kj 4 3079 BaO -553.8 Ba(g) 180.1 O(g) 249.2 983.0 983.0 1 983.0 1.00 ev 2 10.18 BaO -553.8 Ba(g) 180.1 O(g) 249.2 983.0 982.2 1 982.2 1.00 kj 5 351.0 CaAl 2-73.2 Ca(g) 177.8 Al(g) 330.0 911.0 351.0 3 1053.0 0.87 kj 4 3475 CaO -634.9 Ca(g) 177.8 O(g) 249.2 1061.9 1061.9 1 1061.9 1.00 ev 2 11.01 CaO -634.9 Ca(g) 177.8 O(g) 249.2 1061.9 1062.3 1 1062.3 1.00 kcal 3 131.6 CdS -161.9 Cd(g) 111.8 S(g) 278.8 552.5 550.6 1 550.6 1.00 kcal 3 113.6 CdSe -144.8 Cd(g) 111.8 Se(g) 227.1 483.7 475.3 1 475.3 1.02 S2

kcal 3 95.8 CdTe -100.8 Cd(g) 111.8 Te(g) 209.5 422.1 400.8 1 400.8 1.05 kj 5 411.1 CeAl 2-54.4 Ce(g) 423.0 Al(g) 330.0 1137.4 411.1 3 1233.3 0.92 kj 5 660.3 CeIr 2-73.8 Ce(g) 423.0 Ir(g) 665.3 1827.3 660.3 3 1980.9 0.92 kj 4 3996 CoO -237.9 Co(g) 424.7 O(g) 249.2 911.8 911.8 1 911.8 1.00 ev 2 9.26 Cr 2 O 3-1137.3 Cr(g) 794.3 O(g) 747.5 2679.2 893.5 3 2680.4 1.00 ev 2 7.74 CrO 2-581.6 Cr(g) 397.1 O(g) 498.3 1477.1 746.8 2 1493.6 0.99 ev 2 8.28 Fe 2 O 3-824.8 Fe(g) 830.7 O(g) 747.5 2403.0 798.9 3 2396.7 1.00 ev 2 8.69 Fe 3 O 4-1115.5 Fe(g) 1246.0 O(g) 996.7 3358.2 838.5 4 3353.9 1.00 kj 4 3928 FeO -265.1 Fe(g) 415.3 O(g) 249.2 929.6 929.6 1 929.6 1.00 ev 2 9.68 FeO -265.1 Fe(g) 415.3 O(g) 249.2 929.6 934.0 1 934.0 1.00 ev 6 6.52 GaAs -71.0 Ga(g) 272.0 As(g) 278.4 621.4 629.1 1 629.1 0.99 kcal 3 154.7 GaAs -71.0 Ga(g) 272.0 As(g) 278.4 621.4 647.3 1 647.3 0.96 kcal 7 76 GaAs -71.0 Ga(g) 272.0 As(g) 278.4 621.4 318.0 2 636.0 0.98 ev 6 8.96 GaN -156.8 Ga(g) 272.0 N(g) 472.7 901.5 864.5 1 864.5 1.04 kcal 3 173.8 GaP -114.6 Ga(g) 272.0 P(g) 316.4 703.0 727.2 1 727.2 0.97 kcal 3 138.6 GaSb -41.8 Ga(g) 272.0 Sb(g) 262.3 576.1 579.9 1 579.9 0.99 kcal 7 69 GaSb -41.8 Ga(g) 272.0 Sb(g) 262.3 576.1 288.7 2 577.4 1.00 kcal 3 144.3 InAs -58.6 In(g) 243.3 As(g) 278.4 580.3 603.8 1 603.8 0.96 kcal 7 66 InAs -58.6 In(g) 243.3 As(g) 278.4 580.3 276.1 2 552.3 1.05 S3

kcal 3 158.6 InP -69.3 In(g) 243.3 P(g) 316.4 629.0 663.6 1 663.6 0.95 kcal 7 77 InP -69.3 In(g) 243.3 P(g) 316.4 629.0 322.2 2 644.3 0.98 kcal 3 128.5 InSb -30.5 In(g) 243.3 Sb(g) 262.3 536.1 537.6 1 537.6 1.00 kcal 7 64 InSb -30.5 In(g) 243.3 Sb(g) 262.3 536.1 267.8 2 535.6 1.00 ev 2 8.17 K 2 O -363.2 K(g) 178.0 O(g) 249.2 790.4 788.3 1 788.3 1.00 Hartree 8 0.248 KCl -436.7 K(g) 89.0 Cl(g) 121.3 647.0 651.1 1 651.1 0.99 Hartree 8 0.283 KF -567.4 K(g) 89.0 F(g) 79.4 735.7 743.0 1 743.0 0.99 kj 5 657.5 LaIr 2-6.9 La(g) 425.9 Ir(g) 665.3 1763.3 657.5 3 1972.5 0.89 Hartree 8 0.266 LiCl -408.3 Li(g) 159.3 Cl(g) 121.3 688.9 698.4 1 698.4 0.99 Hartree 8 0.331 LiF -616.9 Li(g) 159.3 F(g) 79.4 855.6 869.0 1 869.0 0.98 kj 5 284.7 MgCu 2-11.7 Mg(g) 147.1 Cu(g) 338.0 834.8 284.7 3 854.1 0.98 kj 5 353.4 MgNi 2-18.8 Mg(g) 147.1 Ni(g) 430.0 1025.9 353.4 3 1060.2 0.97 kj 4 3898 MgO -601.6 Mg(g) 147.1 O(g) 249.2 997.9 997.9 1 997.9 1.00 ev 2 10.34 MgO -601.6 Mg(g) 147.1 O(g) 249.2 997.9 997.7 1 997.7 1.00 kj 5 142.5 MgZn 2-10.9 Mg(g) 147.1 Zn(g) 130.4 418.8 142.5 3 427.5 0.98 kj 4 3813 MnO -385.2 Mn(g) 282.4 O(g) 249.2 916.8 916.8 1 916.8 1.00 ev 2 9.05 MoO 2-587.9 Mo(g) 659.0 O(g) 498.3 1745.2 873.2 2 1746.4 1.00 Rydberg 9 0.6442 Na 2 O -415.1 Na(g) 107.5 O(g) 249.2 771.8 845.7 1 845.7 0.91 ev 2 9.1 Na 2 O -415.1 Na(g) 107.5 O(g) 249.2 771.8 878.0 1 878.0 0.88 S4

Hartree 0.246 NaCl -411.1 Na(g) 107.5 Cl(g) 121.3 639.9 645.9 1 645.9 0.99 Hartree 0.294 NaF -576.6 Na(g) 107.5 F(g) 79.4 763.5 771.9 1 771.9 0.99 ev 2 9.51 Nb 2 O 5-1898.3 Nb(g) 1445.7 O(g) 1245.9 4589.8 917.6 5 4588.0 1.00 kj 5 517.5 NbCr 2-7 Nb(g) 722.8 Cr(g) 397.1 1524.1 517.5 3 1552.5 0.98 kj 5 543.6 NbFe 2-15.5 Nb(g) 722.8 Fe(g) 415.3 1569.0 543.6 3 1630.8 0.96 ev 10 8.26 NiO -239.7 Ni(g) 430.0 O(g) 249.2 918.9 797.0 1 797.0 1.15 kj 4 4083 NiO -239.7 Ni(g) 430.0 O(g) 249.2 918.9 918.9 1 918.9 1.00 ev 11 15.07 RuO 2-305.0 Ru(g) 642.7 O(g) 498.3 1446.1 1454.1 1 1454.1 0.99 kj 5 434.9 ScCo 2-26.7 Sc(g) 377.7 Co(g) 424.7 1253.8 434.9 3 1304.7 0.96 kj 5 412.0 ScFe 2-11.2 Sc(g) 377.7 Fe(g) 415.3 1219.6 412.0 3 1236.0 0.99 ev 11 14.4 SnO 2-577.4 Sn(g) 301.2 O(g) 498.3 1376.9 1389.4 1 1389.4 0.99 kj 4 3262 SrO -592.0 Sr(g) 164.0 O(g) 249.2 1005.2 1005.2 1 1005.2 1.00 ev 2 10.41 SrO -592.0 Sr(g) 164.0 O(g) 249.2 1005.2 1004.4 1 1004.4 1.00 kj 5 531.7 TaCr 2-9 Ta(g) 782.5 Cr(g) 397.1 1585.8 531.7 3 1595.1 0.99 ev 2 11.11 Ti 2 O 3-1520.9 Ti(g) 939.7 O(g) 747.5 3208.1 1072.0 3 3215.9 1.00 ev 2 12.88 TiO -542.7 Ti(g) 469.9 O(g) 249.2 1261.7 1242.8 1 1242.8 1.02 ev 11 19.9 TiO 2-944.7 Ti(g) 469.9 O(g) 498.3 1913.0 1920.1 1 1920.1 1.00 ev 2 9.93 TiO 2-944.7 Ti(g) 469.9 O(g) 498.3 1913.0 958.1 2 1916.2 1.00 kj 5 464.3 UFe 2-10.8 U(g) 533.0 Fe(g) 415.3 1374.5 464.3 3 1392.9 0.99 S5

ev 2 10.35 V 2 O 3-1218.8 V(g) 1028.4 O(g) 747.5 2994.7 998.6 3 2995.9 1.00 ev 11 18.17 VO 2-713.6 V(g) 514.2 O(g) 498.3 1726.1 1753.2 1 1753.2 0.98 kcal 3 146.6 ZnS -203.0 Zn(g) 130.4 S(g) 278.8 612.2 613.4 1 613.4 1.00 kcal 3 124.5 ZnSe -177.0 Zn(g) 130.4 Se(g) 227.1 534.5 520.9 1 520.9 1.03 kcal 3 106.3 ZnTe -117.0 Zn(g) 130.4 Te(g) 209.5 456.9 444.8 1 444.8 1.03 ev 2 11.4 ZrO 2-1100.3 Zr(g) 608.8 O(g) 498.3 2207.4 1100.0 2 2199.9 1.00 a Conversion factors applied 1 : 1 hartree = 2 Ry = 2625.5 kj mol -1 ; 1 ev = 96.4869 kj mol -1 ; 1 kcal mol -1 = 4.184 kj mol -1 S6

Table S2: Lattice energies, U pot, derived from tables of incorrectly identified cohesive energies, sorted alphabetically by chemical formula. The U pot values in the penultimate column are from Jenkins and Roobottom. 12 Apparent Cohes. E. Material Apparent Cohes. E. U pot (calc) Upot(calc) /Apparent Cohes. E. /kcal mol -1 /kj mol -1 179 AlAs 748.9 198 AlP 828.4 165 AlSb 690.4 786 BaO 3288.6 3029 0.92 679 BaS 2840.9 660 BaSe 2761.4 2611 0.95 629 BaTe 2631.7 839 CaO 3510.4 3414 0.97 764 CaS 3196.6 726 CaSe 3037.6 2858 0.94 679 CaTe 2840.9 2721 0.96 132 CdS 552.3 114 CdSe 477.0 96 CdTe 401.7 155 GaAs 648.5 174 GaP 728.0 139 GaSb 581.6 144 InAs 602.5 159 InP 665.3 129 InSb 539.7 163 KBr 682.0 671 0.98 170 KCl 711.3 701 0.99 194 KF 811.7 808 1.00 154 KI 644.3 632 0.98 194 LiBr 811.7 788 0.97 203 LiCl 849.4 834 0.98 247 LiF 1033.4 1030 1.00 180 LiI 753.1 730 0.97 932 MgO 3899.5 3795 0.97 896 MgS 3748.9 780 MgSe 3263.5 3071 0.94 179 NaBr 748.9 732 0.98 187 NaCl 782.4 769 0.98 220 NaF 920.5 910 0.99 167 NaI 698.7 682 0.98 157 RbBr 656.9 651 0.99 164 RbCl 686.2 680 0.99 S7

186 RbF 778.2 774 0.99 149 RbI 623.4 617 0.99 796 SrO 3330.5 3217 0.97 720 SrS 3012.5 693 SrSe 2899.5 2736 0.94 667 SrTe 2790.7 147 ZnS 615.0 125 ZnSe 523.0 106 ZnTe 443.5 S8

Table S3: Cohesive energies of alkaline-earth halides calculated via thermodynamic enthalpy summation. 13 Von Szentpaly 14 has a more extensive list for these and related materials. Material f H Atom Contributions / kj mol -1 Moles of /kj mol -1 M(g) f H(M,g) M X(g) f H(X,g) Cohesive Energy Moles of X /kj mol -1 MgF2-1124.2 Mg(g) 147.1 1 F(g) 79.4 2 1430.1 MgCl2-641.3 Mg(g) 147.1 1 Cl(g) 121.3 2 1031.0 MgBr2-524.3 Mg(g) 147.1 1 Br(g) 111.9 2 895.1 MgI2-364.0 Mg(g) 147.1 1 I(g) 106.8 2 724.6 CaF2-1228.0 Ca(g) 177.8 1 F(g) 79.4 2 1564.6 CaCl2-795.4 Ca(g) 177.8 1 Cl(g) 121.3 2 1215.8 CaBr2-683.8 Ca(g) 177.8 1 Br(g) 111.9 2 1085.3 CaI2-536.4 Ca(g) 177.8 1 I(g) 106.8 2 927.7 SrF2-1217.1 Sr(g) 164.0 1 F(g) 79.4 2 1539.9 SrCl2-833.8 Sr(g) 164.0 1 Cl(g) 121.3 2 1240.5 SrBr2-718.0 Sr(g) 164.0 1 Br(g) 111.9 2 1105.7 SrI2-561.5 Sr(g) 164.0 1 I(g) 106.8 2 939.0 BaF2-1208.8 Ba(g) 180.1 1 F(g) 79.4 2 1547.6 BaCl2-855.2 Ba(g) 180.1 1 Cl(g) 121.3 2 1277.9 BaBr2-757.3 Ba(g) 180.1 1 Br(g) 111.9 2 1161.1 BaI2-605.4 Ba(g) 180.1 1 I(g) 106.8 2 999.0 S9

Apparent "Cohesive Energy" 4500 4000 3500 / kj mol -1 3000 2500 2000 1500 1000 500 0 400 600 800 1000 1200 Thermodynamic Enthalpy Sum / kj mol -1 Figure S1: Plot of apparent cohesive energy (data listed in Tables 2 and S2) versus thermodynamic enthalpy sum (calculations not shown), showing lack of correlation; that is, this confirms that the listed apparent cohesive energy is not a cohesive energy, but actually a lattice enthalpy. S10

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