1544 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)

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(Back)          Elements: Sb 1 Na 1 F 6 (Z = 4)     (Periodic Table)
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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.20   8.20   8.20  90.00  90.00  90.00    551.97  3.113         -401.7 calc'd using PM7
                                       PM7:     8.43   8.42   8.43  90.13  90.15  90.25    597.87  2.874         -448.6 calc'd using PM7
                                       PM6:     8.12   8.12   8.12  90.01  90.00  90.01    534.58  3.215         -488.9 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4
 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)

 Sb     0.00762232 +1  -0.01754180 +1  -0.01167377 +1
 Sb    -5.80740159 +1   0.00820906 +1   0.00579895 +1
 Sb    -2.89430858 +1  -5.02563211 +1   0.00678148 +1
 Sb    -2.90538179 +1  -1.66917209 +1  -4.73909600 +1
 Na    -5.94055638 +1  -3.42927941 +1  -2.42840386 +1
 Na     0.13850476 +1  -3.44811703 +1  -2.45216917 +1
 Na    -2.90606165 +1   1.85169233 +1  -2.42081299 +1
 Na    -2.89537688 +1  -1.67078719 +1   2.55188501 +1
  F     0.03517922 +1   1.55972894 +1   1.11795297 +1
  F     0.04100897 +1  -1.57407676 +1  -1.12152942 +1
  F     1.38031248 +1   0.79147655 +1  -1.11656960 +1
  F    -1.34956587 +1  -0.79609964 +1   1.11104825 +1
  F     1.37777544 +1  -0.79315074 +1   1.11420665 +1
  F    -1.35042473 +1   0.79466934 +1  -1.11397082 +1
  F    -5.83839774 +1   1.58695188 +1   1.13903520 +1
  F    -5.83604892 +1  -1.55789700 +1  -1.11689213 +1
  F    -4.45148359 +1   0.79952949 +1  -1.10938077 +1
  F    -7.18175788 +1  -0.78181339 +1   1.12336211 +1
  F    -4.44987683 +1  -0.79075046 +1   1.11677729 +1
  F    -7.17844448 +1   0.80180828 +1  -1.10810197 +1
  F    -2.89902654 +1  -3.45897373 +1   1.13047444 +1
  F    -2.89834868 +1  -6.60474784 +1  -1.11336226 +1
  F    -1.53725567 +1  -4.23652386 +1  -1.11027046 +1
  F    -4.26160680 +1  -5.82760709 +1   1.11918063 +1
  F    -1.53882043 +1  -5.84981648 +1   1.12100037 +1
  F    -4.25245684 +1  -4.23304494 +1  -1.10747811 +1
  F    -2.90234007 +1  -0.09618641 +1  -3.62341992 +1
  F    -2.90262706 +1  -3.24141010 +1  -5.86897990 +1
  F    -1.53884352 +1  -0.87973212 +1  -5.86191887 +1
  F    -4.26351017 +1  -2.46653284 +1  -3.62909708 +1
  F    -1.54816554 +1  -2.46891220 +1  -3.63083384 +1
  F    -4.24737890 +1  -0.88457081 +1  -5.86392605 +1
 Tv     5.93111019 +1   3.45260888 +1  -4.89127785 +1 
 Tv     5.95504078 +1  -3.46897320 +1   4.83688001 +1 
 Tv     0.00254250 +1   6.86403056 +1   4.88679657 +1 
 

  Optimized PM6 data set:
 PM6 MERS=(1,1,1) GNORM=4
 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)

 Sb    -0.01491872 +1  -0.00789444 +1  -0.00633710 +1
 Sb    -5.78554075 +1  -0.00850036 +1  -0.00743141 +1
 Sb    -2.89486126 +1  -5.01129967 +1  -0.00797966 +1
 Sb    -2.90559682 +1  -1.67723217 +1  -4.72212469 +1
 Na    -5.75208447 +1  -3.32477355 +1  -2.34623485 +1
 Na    -0.04853295 +1  -3.31764808 +1  -2.35266600 +1
 Na    -2.90130562 +1   1.61190897 +1  -2.35085175 +1
 Na    -2.90128019 +1  -1.67762563 +1   2.30347758 +1
  F    -0.05385222 +1   1.54695760 +1   1.10761874 +1
  F    -0.02564169 +1  -1.55607785 +1  -1.13062684 +1
  F     1.34058558 +1   0.77837093 +1  -1.10304922 +1
  F    -1.36450625 +1  -0.80378858 +1   1.09288286 +1
  F     1.33906981 +1  -0.79098404 +1   1.09434570 +1
  F    -1.36738650 +1   0.77163940 +1  -1.11416683 +1
  F    -5.75188494 +1   1.54663994 +1   1.10574721 +1
  F    -5.76868047 +1  -1.56415641 +1  -1.12330837 +1
  F    -4.43347445 +1   0.77137874 +1  -1.11357475 +1
  F    -7.13866428 +1  -0.79248678 +1   1.09408194 +1
  F    -4.43715441 +1  -0.80280076 +1   1.09414158 +1
  F    -7.13983097 +1   0.77643232 +1  -1.10648330 +1
  F    -2.89965023 +1  -3.45508285 +1   1.10567905 +1
  F    -2.88200253 +1  -6.56857268 +1  -1.11858895 +1
  F    -1.55092694 +1  -4.19883451 +1  -1.09931755 +1
  F    -4.24121013 +1  -5.80201770 +1   1.09715349 +1
  F    -1.54441240 +1  -5.79659078 +1   1.09553996 +1
  F    -4.25018047 +1  -4.22164538 +1  -1.10320355 +1
  F    -2.90441697 +1  -0.11945175 +1  -3.61210494 +1
  F    -2.91201072 +1  -3.23807578 +1  -5.82869005 +1
  F    -1.55860423 +1  -0.89025022 +1  -5.82890406 +1
  F    -4.25599063 +1  -2.45639975 +1  -3.61324218 +1
  F    -1.54889666 +1  -2.46170034 +1  -3.62433485 +1
  F    -4.25400699 +1  -0.89166247 +1  -5.82770518 +1
 Tv     5.73833767 +1   3.29577086 +1  -4.69976603 +1 
 Tv     5.73827147 +1  -3.29682933 +1   4.69637897 +1 
 Tv     0.00141347 +1   6.64432590 +1   4.66103601 +1