Sphalerite (ZnS)

Time stamp: Thu Mar 11 08:55:57 2021 Sphalerite (ZnS)

1078 Sphalerite (ZnS)

(Previous) Zincite (ZnO)
(Back) Elements: Zn 1 S 1 (Z = 32) (Periodic Table)
(Next) Wurtzite (ZnS)
Related binary compounds: Aluminum phosphide (AlP), Aluminum arsenide (AlAs), Aluminum antimonide (AlSb), Zinc sulfide (ZnS), Gallium arsenide (GaAs), Germanium telluride (GeTe) (cubic), Cadmium telluride (CdTe) Indium arsenide (InAs), Tin selenide (SnSe), Mercury telluride (HgTe), Lead selenide (PbSe), Lead telluride (PbTe)
See also Wurtzite

                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.43   5.43   5.43  90.00  90.00  90.00     20.02  4.040          -40.7 calc'd using PM7
                                       PM7:     2.69   2.69   2.69  90.00  89.98  89.97     19.40  4.170          -41.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.39   5.39   5.39  90.00  90.00  90.00     19.63  4.122          -44.5 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 26 2021 @ 04:26:19 Feb 24 2021 @ 23:00:33 ARC file Feb 27 2021 @ 07:27:02

X-Ray data set: MERS=(4,4,4) BCC GRADIENTS SYMMETRY CHARGE=0 OUTPUT THREADS=1 1SCF Zinc sulfide, Sphalerite form (ZnS) H=-49.2 hr=crc05 Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 S 2.35170000 +1 0.0000000 +0 0.0000000 +0 1 0 0 Zn 7.05510000 +0 38.9424410 +0 0.0000000 +0 2 1 0 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 3 2 1 Zn 4.50316266 +0 58.5178460 +0 -30.0000000 +0 4 3 1 S 2.35170000 +0 58.5178460 +0 180.0000000 +0 5 4 3 Zn 7.05510000 +0 38.9424410 +0 120.0000000 +0 6 5 1 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 7 6 5 Zn 8.03258471 +0 95.6004090 +0 -73.8978860 +0 8 7 3 S 2.35170000 +0 95.6004090 +0 180.0000000 +0 9 8 7 Zn 7.05510000 +0 38.9424410 +0 30.0000000 +0 10 9 5 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 11 10 9 Zn 4.50316266 +0 58.5178460 +0 -90.0000000 +0 12 11 5 S 2.35170000 +0 58.5178460 +0 180.0000000 +0 13 12 11 Zn 7.05510000 +0 38.9424410 +0 120.0000000 +0 14 13 9 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 15 14 13 Zn 8.90339250 +0 116.1182670 +0 13.8978860 +0 16 15 11 S 2.35170000 +0 116.1182670 +0 180.0000000 +0 17 16 15 Zn 7.05510000 +0 38.9424410 +0 -90.0000000 +0 18 17 5 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 19 18 17 Zn 8.03258471 +0 95.6004090 +0 46.1021140 +0 20 19 3 S 2.35170000 +0 95.6004090 +0 180.0000000 +0 21 20 19 Zn 7.05510000 +0 38.9424410 +0 -90.0000000 +0 22 21 9 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 23 22 21 Zn 4.50316266 +0 58.5178460 +0 30.0000000 +0 24 23 5 S 2.35170000 +0 58.5178460 +0 180.0000000 +0 25 24 23 Zn 7.05510000 +0 38.9424410 +0 -120.0000000 +0 26 25 9 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 27 26 25 Zn 8.03258471 +0 95.6004090 +0 46.1021140 +0 28 27 11 S 2.35170000 +0 95.6004090 +0 180.0000000 +0 29 28 27 Zn 7.05510000 +0 38.9424410 +0 30.0000000 +0 30 29 25 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 31 30 29 Zn 8.90339250 +0 116.1182670 +0 133.8978860 +0 32 31 13 S 2.35170000 +0 116.1182670 +0 180.0000000 +0 33 32 31 Zn 7.05510000 +0 38.9424410 +0 -90.0000000 +0 34 33 21 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 35 34 33 Zn 4.50316266 +0 58.5178460 +0 60.0000000 +0 36 35 23 S 2.35170000 +0 58.5178460 +0 180.0000000 +0 37 36 35 Zn 7.05510000 +0 38.9424410 +0 -90.0000000 +0 38 37 25 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 39 38 37 Zn 8.03258471 +0 95.6004090 +0 76.1021140 +0 40 39 27 S 2.35170000 +0 95.6004090 +0 -28.2724940 +0 41 40 19 Zn 7.05510000 +0 38.9424410 +0 -90.0000000 +0 42 41 29 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 43 42 41 Zn 4.50316266 +0 58.5178460 +0 -90.0000000 +0 44 43 37 S 2.35170000 +0 58.5178460 +0 180.0000000 +0 45 44 43 Zn 7.05510000 +0 38.9424410 +0 30.0000000 +0 46 45 43 S 2.35170000 +0 38.9424410 +0 0.0000000 +0 47 46 25 Zn 8.90339250 +0 116.1182670 +0 133.8978860 +0 48 47 31 S 2.35170000 +0 116.1182670 +0 65.4161090 +0 49 48 27 Zn 7.05510000 +0 38.9424410 +0 -120.0000000 +0 50 49 33 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 51 50 49 Zn 8.03258471 +0 95.6004090 +0 76.1021140 +0 52 51 39 S 2.35170000 +0 95.6004090 +0 180.0000000 +0 53 52 51 Zn 7.05510000 +0 38.9424410 +0 -90.0000000 +0 54 53 41 S 2.35170000 +0 38.9424410 +0 180.0000000 +0 55 54 53 Zn 4.50316266 +0 58.5178460 +0 60.0000000 +0 56 55 43 S 2.35170000 +0 58.5178460 +0 -33.5573100 +0 57 56 37 Zn 7.05510000 +0 38.9424410 +0 -90.0000000 +0 58 57 45 S 2.35170000 +0 38.9424410 +0 0.0000000 +0 59 58 37 Zn 8.03258471 +0 95.6004090 +0 -73.8978860 +0 60 59 55 S 2.35170000 +0 95.6004090 +0 180.0000000 +0 61 60 59 Zn 7.05510000 +0 38.9424410 +0 30.0000000 +0 62 61 57 S 2.35170000 +0 38.9424410 +0 0.0000000 +0 63 62 41 XX 3.84031002 +0 122.9789620 +0 -143.4132240 +0 7 6 5 XX 3.84031002 +0 103.8302250 +0 -88.6167320 +0 29 28 27 XX 3.84031002 +0 76.1697750 +0 91.3832680 +0 53 52 51 Tv 10.86203702 +0 0.0000000 +0 0.0000000 +0 1 65 2 Tv 10.86203702 +0 0.0000000 +0 0.0000000 +0 1 66 2 Tv 10.86203702 +0 0.0000000 +0 0.0000000 +0 1 67 2 2 19 3.000000000 3 2 19 1.914854216 5 2 19 3.415650255 9 2 19 3.785938897 17 2 19 1.632993162 65 2 19 4.618802154 68 2 1 4 6 8 10 12 14 16 18 20 22 2 1 24 26 28 30 32 34 36 38 40 42 2 1 44 46 48 50 52 54 56 58 60 62 2 1 64 3 1 7 11 15 19 23 27 31 35 39 43 3 1 47 51 55 59 63 5 1 13 25 37 45 57 9 1 21 29 41 53 61 17 1 33 49 65 1 66 67 68 1 69 70

Optimized PM7 data set: MERS=(4,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Zinc sulfide, Sphalerite form (ZnS) H=-49.2 hr=crc05 Zn -0.06983838 +1 -0.0041453 +1 -0.0017976 +1 S 2.25835942 +1 -0.0071762 +1 -0.0033319 +1 Zn -3.17251835 +1 4.3830768 +1 -0.0015734 +1 S -0.84464736 +1 4.3826929 +1 -0.0013837 +1 Zn -3.17053403 +1 1.0939237 +1 1.9004186 +1 S -0.84461288 +1 1.0927016 +1 1.8997085 +1 Zn -6.27513532 +1 5.4828614 +1 1.8992186 +1 S -3.94872952 +1 5.4796148 +1 1.9000605 +1 Zn -3.17108529 +1 -2.1960530 +1 3.7975285 +1 S -0.84504141 +1 -2.1975925 +1 3.7997349 +1 Zn -6.27410410 +1 2.1905379 +1 3.7983201 +1 S -3.94865073 +1 2.1903503 +1 3.8009765 +1 Zn -6.27188346 +1 -1.0978205 +1 5.6982054 +1 S -3.94648591 +1 -1.0998113 +1 5.6983977 +1 Zn -9.37684967 +1 3.2903558 +1 5.6950808 +1 S -7.05065667 +1 3.2882771 +1 5.6979797 +1 Zn -3.17123519 +1 1.0924340 +1 -1.9044197 +1 S -0.84581280 +1 1.0910106 +1 -1.9042738 +1 Zn -6.27449329 +1 5.4820668 +1 -1.9023399 +1 S -3.94842525 +1 5.4775520 +1 -1.9051597 +1 Zn -3.17370212 +1 -2.1990746 +1 -0.0025225 +1 S -0.84818394 +1 -2.1995659 +1 -0.0034399 +1 Zn -6.27512011 +1 2.1909050 +1 -0.0022779 +1 S -3.94958861 +1 2.1874442 +1 -0.0028060 +1 Zn -6.27412554 +1 -1.1017160 +1 1.8966266 +1 S -3.94960686 +1 -1.1015769 +1 1.8974411 +1 Zn -9.37712190 +1 3.2866837 +1 1.8973221 +1 S -7.05249336 +1 3.2865163 +1 1.8982308 +1 Zn -6.27405454 +1 -4.3888551 +1 3.7972217 +1 S -3.94886591 +1 -4.3907245 +1 3.7939800 +1 Zn -9.37436238 +1 -0.0016489 +1 3.7950294 +1 S -7.05023556 +1 -0.0039348 +1 3.7956327 +1 Zn -3.17094314 +1 -2.1978662 +1 -3.8006406 +1 S -0.84565178 +1 -2.2003384 +1 -3.8055603 +1 Zn -6.27385557 +1 2.1911120 +1 -3.8012630 +1 S -3.94938188 +1 2.1884051 +1 -3.8054453 +1 Zn -6.27436491 +1 -1.0999982 +1 -1.9003577 +1 S -3.95025878 +1 -1.1023729 +1 -1.9033338 +1 Zn -9.37691228 +1 3.2868279 +1 -1.9003915 +1 S -7.05270052 +1 3.2867564 +1 -1.9030621 +1 Zn -6.27483400 +1 -4.3928548 +1 -0.0013662 +1 S -3.95092698 +1 -4.3944484 +1 -0.0032762 +1 Zn -9.37840824 +1 -0.0030281 +1 -0.0013633 +1 S -7.05476685 +1 -0.0040144 +1 -0.0021970 +1 Zn -9.37503165 +1 -3.2921586 +1 1.8972726 +1 S -7.05186251 +1 -3.2951256 +1 1.8953572 +1 Zn -12.47849807 +1 1.0958378 +1 1.8982787 +1 S -10.15500995 +1 1.0935365 +1 1.8958432 +1 Zn -6.26955679 +1 -1.0989535 +1 -5.6987776 +1 S -3.94509917 +1 -1.1020118 +1 -5.7014640 +1 Zn -9.37502272 +1 3.2894415 +1 -5.6990107 +1 S -7.04965715 +1 3.2865558 +1 -5.7018483 +1 Zn -6.27110174 +1 -4.3880860 +1 -3.7995395 +1 S -3.94658180 +1 -4.3917964 +1 -3.8000682 +1 Zn -9.37353100 +1 -0.0014087 +1 -3.7981467 +1 S -7.04968346 +1 -0.0023951 +1 -3.7997431 +1 Zn -9.37269263 +1 -3.2921735 +1 -1.8991208 +1 S -7.04942863 +1 -3.2940615 +1 -1.8989433 +1 Zn -12.47711571 +1 1.0959114 +1 -1.8995722 +1 S -10.15353972 +1 1.0939819 +1 -1.8993093 +1 Zn -9.37456266 +1 -6.5823880 +1 -0.0007726 +1 S -7.04983987 +1 -6.5857997 +1 -0.0018662 +1 Zn -12.47547726 +1 -2.1930491 +1 -0.0007605 +1 S -10.15203554 +1 -2.1955869 +1 -0.0012288 +1 Tv -6.20723166 +1 8.7775390 +1 0.0004952 +1 Tv -6.20690802 +1 -4.3835731 +1 7.5996451 +1 Tv -6.20651223 +1 -4.3852415 +1 -7.5983907 +1

Optimized PM6_D3H4 data set: MERS=(4,4,4) BCC SYMMETRY CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Sphalerite (ZnS) (PM6-D3H4) H=-49.2 hr=crc05 Zn-s = 2.3517 Zn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 S 2.33606565 +1 0.0000000 +0 0.0000000 +0 1 0 0 Zn 7.00819694 +0 38.9424410 +0 0.0000000 +0 2 1 0 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 3 2 1 Zn 4.47322515 +0 58.5178460 +0 -30.0000000 +0 4 3 1 S 2.33606565 +0 58.5178460 +0 180.0000000 +0 5 4 3 Zn 7.00819694 +0 38.9424410 +0 120.0000000 +0 6 5 1 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 7 6 5 Zn 7.97918322 +0 95.6004090 +0 -73.8978860 +0 8 7 3 S 2.33606565 +0 95.6004090 +0 180.0000000 +0 9 8 7 Zn 7.00819694 +0 38.9424410 +0 30.0000000 +0 10 9 5 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 11 10 9 Zn 4.47322515 +0 58.5178460 +0 -90.0000000 +0 12 11 5 S 2.33606565 +0 58.5178460 +0 180.0000000 +0 13 12 11 Zn 7.00819694 +0 38.9424410 +0 120.0000000 +0 14 13 9 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 15 14 13 Zn 8.84420180 +0 116.1182670 +0 13.8978860 +0 16 15 11 S 2.33606565 +0 116.1182670 +0 180.0000000 +0 17 16 15 Zn 7.00819694 +0 38.9424410 +0 -90.0000000 +0 18 17 5 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 19 18 17 Zn 7.97918322 +0 95.6004090 +0 46.1021140 +0 20 19 3 S 2.33606565 +0 95.6004090 +0 180.0000000 +0 21 20 19 Zn 7.00819694 +0 38.9424410 +0 -90.0000000 +0 22 21 9 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 23 22 21 Zn 4.47322515 +0 58.5178460 +0 30.0000000 +0 24 23 5 S 2.33606565 +0 58.5178460 +0 180.0000000 +0 25 24 23 Zn 7.00819694 +0 38.9424410 +0 -120.0000000 +0 26 25 9 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 27 26 25 Zn 7.97918322 +0 95.6004090 +0 46.1021140 +0 28 27 11 S 2.33606565 +0 95.6004090 +0 180.0000000 +0 29 28 27 Zn 7.00819694 +0 38.9424410 +0 30.0000000 +0 30 29 25 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 31 30 29 Zn 8.84420180 +0 116.1182670 +0 133.8978860 +0 32 31 13 S 2.33606565 +0 116.1182670 +0 180.0000000 +0 33 32 31 Zn 7.00819694 +0 38.9424410 +0 -90.0000000 +0 34 33 21 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 35 34 33 Zn 4.47322515 +0 58.5178460 +0 60.0000000 +0 36 35 23 S 2.33606565 +0 58.5178460 +0 180.0000000 +0 37 36 35 Zn 7.00819694 +0 38.9424410 +0 -90.0000000 +0 38 37 25 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 39 38 37 Zn 7.97918322 +0 95.6004090 +0 76.1021140 +0 40 39 27 S 2.33606565 +0 95.6004090 +0 -28.2724940 +0 41 40 19 Zn 7.00819694 +0 38.9424410 +0 -90.0000000 +0 42 41 29 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 43 42 41 Zn 4.47322515 +0 58.5178460 +0 -90.0000000 +0 44 43 37 S 2.33606565 +0 58.5178460 +0 180.0000000 +0 45 44 43 Zn 7.00819694 +0 38.9424410 +0 30.0000000 +0 46 45 43 S 2.33606565 +0 38.9424410 +0 0.0000000 +0 47 46 25 Zn 8.84420180 +0 116.1182670 +0 133.8978860 +0 48 47 31 S 2.33606565 +0 116.1182670 +0 65.4161090 +0 49 48 27 Zn 7.00819694 +0 38.9424410 +0 -120.0000000 +0 50 49 33 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 51 50 49 Zn 7.97918322 +0 95.6004090 +0 76.1021140 +0 52 51 39 S 2.33606565 +0 95.6004090 +0 180.0000000 +0 53 52 51 Zn 7.00819694 +0 38.9424410 +0 -90.0000000 +0 54 53 41 S 2.33606565 +0 38.9424410 +0 180.0000000 +0 55 54 53 Zn 4.47322515 +0 58.5178460 +0 60.0000000 +0 56 55 43 S 2.33606565 +0 58.5178460 +0 -33.5573100 +0 57 56 37 Zn 7.00819694 +0 38.9424410 +0 -90.0000000 +0 58 57 45 S 2.33606565 +0 38.9424410 +0 0.0000000 +0 59 58 37 Zn 7.97918322 +0 95.6004090 +0 -73.8978860 +0 60 59 55 S 2.33606565 +0 95.6004090 +0 180.0000000 +0 61 60 59 Zn 7.00819694 +0 38.9424410 +0 30.0000000 +0 62 61 57 S 2.33606565 +0 38.9424410 +0 0.0000000 +0 63 62 41 XX 3.81477923 +0 122.9789620 +0 -143.4132240 +0 7 6 5 XX 3.81477923 +0 103.8302250 +0 -88.6167320 +0 29 28 27 XX 3.81477923 +0 76.1697750 +0 91.3832680 +0 53 52 51 Tv 10.78982504 +0 0.0000000 +0 0.0000000 +0 1 65 2 Tv 10.78982504 +0 0.0000000 +0 0.0000000 +0 1 66 2 Tv 10.78982504 +0 0.0000000 +0 0.0000000 +0 1 67 2 2 19 3.000000000 3 2 19 1.914854216 5 2 19 3.415650255 9 2 19 3.785938897 17 2 19 1.632993162 65 2 19 4.618802154 68 2 1 4 6 8 10 12 14 16 18 20 22 2 1 24 26 28 30 32 34 36 38 40 42 2 1 44 46 48 50 52 54 56 58 60 62 2 1 64 3 1 7 11 15 19 23 27 31 35 39 43 3 1 47 51 55 59 63 5 1 13 25 37 45 57 9 1 21 29 41 53 61 17 1 33 49 65 1 66 67 68 1 69 70