Time stamp: Sun Jul 12 08:52:02 2020 Sphalerite (ZnS)

1074 Sphalerite (ZnS)

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(Back)          Elements: Zn 1 S 1 (Z = 32)     (Periodic Table)
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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          -40.6 calc'd using PM7
                                       PM7:     2.69   2.69   2.69  90.00  89.98  89.97     19.39  4.172          -41.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.40   5.40   5.40  90.00  90.00  90.00     19.68  4.112          -44.5 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 29 2020 @ 07:20:56 Mar 08 2020 @ 13:17:17 ARC file May 25 2020 @ 09:45:21
  X-Ray data set:
 1SCF MERS=(4,4,4) BCC GRADIENTS SYMMETRY
 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) OPT GNORM=4
 Zinc sulfide, Sphalerite form (ZnS)
 H=-49.2 hr=crc05
 Zn    -0.06984434 +1   -0.0040312 +1   -0.0017759 +1
  S     2.25844106 +1   -0.0070360 +1   -0.0033805 +1
 Zn    -3.17246965 +1    4.3830498 +1   -0.0015447 +1
  S    -0.84463518 +1    4.3828565 +1   -0.0014021 +1
 Zn    -3.17031816 +1    1.0939404 +1    1.9004708 +1
  S    -0.84468023 +1    1.0926855 +1    1.8998837 +1
 Zn    -6.27497982 +1    5.4829070 +1    1.8992263 +1
  S    -3.94883446 +1    5.4795709 +1    1.9002247 +1
 Zn    -3.17101469 +1   -2.1959389 +1    3.7974906 +1
  S    -0.84518336 +1   -2.1976157 +1    3.7998950 +1
 Zn    -6.27399290 +1    2.1905071 +1    3.7983272 +1
  S    -3.94886669 +1    2.1903968 +1    3.8011875 +1
 Zn    -6.27165852 +1   -1.0978193 +1    5.6982133 +1
  S    -3.94648926 +1   -1.0997557 +1    5.6984773 +1
 Zn    -9.37668234 +1    3.2904297 +1    5.6950190 +1
  S    -7.05064009 +1    3.2883721 +1    5.6980357 +1
 Zn    -3.17104081 +1    1.0924208 +1   -1.9044537 +1
  S    -0.84596207 +1    1.0908997 +1   -1.9045049 +1
 Zn    -6.27434527 +1    5.4821196 +1   -1.9022002 +1
  S    -3.94857574 +1    5.4773832 +1   -1.9053934 +1
 Zn    -3.17357777 +1   -2.1989746 +1   -0.0024983 +1
  S    -0.84849533 +1   -2.1996500 +1   -0.0035750 +1
 Zn    -6.27495186 +1    2.1910347 +1   -0.0022844 +1
  S    -3.94984779 +1    2.1873643 +1   -0.0028812 +1
 Zn    -6.27397064 +1   -1.1017772 +1    1.8967002 +1
  S    -3.94988047 +1   -1.1017714 +1    1.8974889 +1
 Zn    -9.37695790 +1    3.2866376 +1    1.8974439 +1
  S    -7.05276160 +1    3.2863140 +1    1.8982645 +1
 Zn    -6.27394849 +1   -4.3886777 +1    3.7973211 +1
  S    -3.94905676 +1   -4.3907564 +1    3.7937662 +1
 Zn    -9.37411858 +1   -0.0015756 +1    3.7949916 +1
  S    -7.05042223 +1   -0.0039492 +1    3.7954521 +1
 Zn    -3.17091300 +1   -2.1977610 +1   -3.8005811 +1
  S    -0.84586350 +1   -2.2004479 +1   -3.8059459 +1
 Zn    -6.27373884 +1    2.1910835 +1   -3.8012300 +1
  S    -3.94966526 +1    2.1883655 +1   -3.8057466 +1
 Zn    -6.27419954 +1   -1.1000286 +1   -1.9004120 +1
  S    -3.95055787 +1   -1.1025798 +1   -1.9035317 +1
 Zn    -9.37676537 +1    3.2867863 +1   -1.9003758 +1
  S    -7.05298972 +1    3.2865904 +1   -1.9032389 +1
 Zn    -6.27477462 +1   -4.3927862 +1   -0.0013696 +1
  S    -3.95132498 +1   -4.3946685 +1   -0.0034393 +1
 Zn    -9.37839847 +1   -0.0030370 +1   -0.0013680 +1
  S    -7.05523610 +1   -0.0041748 +1   -0.0022822 +1
 Zn    -9.37483866 +1   -3.2921644 +1    1.8972326 +1
  S    -7.05211826 +1   -3.2952554 +1    1.8951194 +1
 Zn   -12.47831371 +1    1.0958434 +1    1.8983228 +1
  S   -10.15522048 +1    1.0933999 +1    1.8956060 +1
 Zn    -6.26927381 +1   -1.0989718 +1   -5.6986267 +1
  S    -3.94506464 +1   -1.1019764 +1   -5.7014822 +1
 Zn    -9.37483197 +1    3.2895128 +1   -5.6988224 +1
  S    -7.04961383 +1    3.2866215 +1   -5.7018745 +1
 Zn    -6.27089356 +1   -4.3878683 +1   -3.7995482 +1
  S    -3.94668646 +1   -4.3917640 +1   -3.7999904 +1
 Zn    -9.37325574 +1   -0.0013352 +1   -3.7980151 +1
  S    -7.04980802 +1   -0.0022963 +1   -3.7996207 +1
 Zn    -9.37244020 +1   -3.2921570 +1   -1.8989872 +1
  S    -7.04955637 +1   -3.2941299 +1   -1.8987261 +1
 Zn   -12.47687581 +1    1.0959551 +1   -1.8993980 +1
  S   -10.15365117 +1    1.0939296 +1   -1.8990885 +1
 Zn    -9.37444487 +1   -6.5822530 +1   -0.0007044 +1
  S    -7.04985195 +1   -6.5858018 +1   -0.0018895 +1
 Zn   -12.47516872 +1   -2.1929683 +1   -0.0006694 +1
  S   -10.15205850 +1   -2.1954649 +1   -0.0011734 +1
 Tv    -6.20632082 +1    8.7759738 +1   -0.0000828 +1 
 Tv    -6.20587728 +1   -4.3829901 +1    7.5979064 +1 
 Tv    -6.20574125 +1   -4.3845451 +1   -7.5971733 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(4,4,4) BCC SYMMETRY GNORM=4 PM6-D3H4 THREADS=1
 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     2.33793504 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Zn     7.01380511 +0   38.9424410 +0    0.0000000 +0     2     1     0
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0     3     2     1
 Zn     4.47680476 +0   58.5178460 +0  -30.0000000 +0     4     3     1
  S     2.33793504 +0   58.5178460 +0  180.0000000 +0     5     4     3
 Zn     7.01380511 +0   38.9424410 +0  120.0000000 +0     6     5     1
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0     7     6     5
 Zn     7.98556841 +0   95.6004090 +0  -73.8978860 +0     8     7     3
  S     2.33793504 +0   95.6004090 +0  180.0000000 +0     9     8     7
 Zn     7.01380511 +0   38.9424410 +0   30.0000000 +0    10     9     5
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    11    10     9
 Zn     4.47680476 +0   58.5178460 +0  -90.0000000 +0    12    11     5
  S     2.33793504 +0   58.5178460 +0  180.0000000 +0    13    12    11
 Zn     7.01380511 +0   38.9424410 +0  120.0000000 +0    14    13     9
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    15    14    13
 Zn     8.85127920 +0  116.1182670 +0   13.8978860 +0    16    15    11
  S     2.33793504 +0  116.1182670 +0  180.0000000 +0    17    16    15
 Zn     7.01380511 +0   38.9424410 +0  -90.0000000 +0    18    17     5
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    19    18    17
 Zn     7.98556841 +0   95.6004090 +0   46.1021140 +0    20    19     3
  S     2.33793504 +0   95.6004090 +0  180.0000000 +0    21    20    19
 Zn     7.01380511 +0   38.9424410 +0  -90.0000000 +0    22    21     9
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    23    22    21
 Zn     4.47680476 +0   58.5178460 +0   30.0000000 +0    24    23     5
  S     2.33793504 +0   58.5178460 +0  180.0000000 +0    25    24    23
 Zn     7.01380511 +0   38.9424410 +0 -120.0000000 +0    26    25     9
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    27    26    25
 Zn     7.98556841 +0   95.6004090 +0   46.1021140 +0    28    27    11
  S     2.33793504 +0   95.6004090 +0  180.0000000 +0    29    28    27
 Zn     7.01380511 +0   38.9424410 +0   30.0000000 +0    30    29    25
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    31    30    29
 Zn     8.85127920 +0  116.1182670 +0  133.8978860 +0    32    31    13
  S     2.33793504 +0  116.1182670 +0  180.0000000 +0    33    32    31
 Zn     7.01380511 +0   38.9424410 +0  -90.0000000 +0    34    33    21
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    35    34    33
 Zn     4.47680476 +0   58.5178460 +0   60.0000000 +0    36    35    23
  S     2.33793504 +0   58.5178460 +0  180.0000000 +0    37    36    35
 Zn     7.01380511 +0   38.9424410 +0  -90.0000000 +0    38    37    25
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    39    38    37
 Zn     7.98556841 +0   95.6004090 +0   76.1021140 +0    40    39    27
  S     2.33793504 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 Zn     7.01380511 +0   38.9424410 +0  -90.0000000 +0    42    41    29
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    43    42    41
 Zn     4.47680476 +0   58.5178460 +0  -90.0000000 +0    44    43    37
  S     2.33793504 +0   58.5178460 +0  180.0000000 +0    45    44    43
 Zn     7.01380511 +0   38.9424410 +0   30.0000000 +0    46    45    43
  S     2.33793504 +0   38.9424410 +0    0.0000000 +0    47    46    25
 Zn     8.85127920 +0  116.1182670 +0  133.8978860 +0    48    47    31
  S     2.33793504 +0  116.1182670 +0   65.4161090 +0    49    48    27
 Zn     7.01380511 +0   38.9424410 +0 -120.0000000 +0    50    49    33
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    51    50    49
 Zn     7.98556841 +0   95.6004090 +0   76.1021140 +0    52    51    39
  S     2.33793504 +0   95.6004090 +0  180.0000000 +0    53    52    51
 Zn     7.01380511 +0   38.9424410 +0  -90.0000000 +0    54    53    41
  S     2.33793504 +0   38.9424410 +0  180.0000000 +0    55    54    53
 Zn     4.47680476 +0   58.5178460 +0   60.0000000 +0    56    55    43
  S     2.33793504 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 Zn     7.01380511 +0   38.9424410 +0  -90.0000000 +0    58    57    45
  S     2.33793504 +0   38.9424410 +0    0.0000000 +0    59    58    37
 Zn     7.98556841 +0   95.6004090 +0  -73.8978860 +0    60    59    55
  S     2.33793504 +0   95.6004090 +0  180.0000000 +0    61    60    59
 Zn     7.01380511 +0   38.9424410 +0   30.0000000 +0    62    61    57
  S     2.33793504 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     3.81783193 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     3.81783193 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     3.81783193 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    10.79845939 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    10.79845939 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    10.79845939 +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