1750 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)

(Previous)    Cesium dihydrogen phosphate (CsH2PO4) (ICSD 79608)
(Back)          Elements: F 6 P 1 Cs 1 (Z = 4)     (Periodic Table)
(Next)          CsHSO4
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.22   8.22   8.22  90.00  90.00  90.00    555.41  3.323         -290.2 calc'd using PM7
                                       PM7:     7.84   7.85   7.88  89.80  89.96  89.74    484.91  3.806         -546.7 calc'd using PM7
                                       PM6:     7.07   7.06   7.09  91.04  87.96  87.55    353.15  5.226         -669.6 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
 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)

  F    -0.12074294 +1  -0.24076708 +1  -0.96128990 +1
  F    -2.95695039 +1  -4.13017847 +1  -2.16383915 +1
  F     2.40571278 +1  -4.05648296 +1  -1.44682101 +1
  F    -1.48182381 +1  -3.20917759 +1   5.04657762 +1
  F    -2.84546927 +1  -5.53125005 +1  -0.44112143 +1
  F    -2.07438754 +1  -1.12642526 +1  -1.56803232 +1
  F    -1.58579570 +1  -1.81306189 +1   3.30000431 +1
  F     4.37972208 +1  -3.18595225 +1  -0.85145025 +1
  F     2.59858986 +1  -1.86328853 +1  -1.13581067 +1
  F     0.17840144 +1  -3.14166947 +1   3.54791197 +1
  F    -1.80335610 +1  -0.33185988 +1   0.49769990 +1
  F    -3.16841619 +1  -6.32976133 +1  -2.50408551 +1
  F    -3.11485850 +1   0.73355510 +1  -0.94079944 +1
  F    -1.23401012 +1  -6.66885516 +1  -1.45769788 +1
  F     3.41337216 +1  -2.21386064 +1   0.89907615 +1
  F    -1.27746682 +1  -3.51834465 +1   1.91917756 +1
  F    -1.34704429 +1  -5.25669085 +1  -3.19601765 +1
  F    -1.15555860 +1   1.62321535 +1  -0.33985943 +1
  F    -1.15696041 +1  -4.91192905 +1   3.64892330 +1
  F     1.45615028 +1  -3.09542061 +1   0.31027096 +1
  F     3.21793375 +1  -4.42344914 +1   0.58831709 +1
  F    -2.93664135 +1  -3.57311906 +1   3.40317109 +1
  F    -1.42997477 +1   0.82601819 +1  -2.40626209 +1
  F    -1.02225547 +1  -4.47665012 +1  -1.13678403 +1
  P    -1.37924369 +1  -3.36372201 +1   3.48449038 +1
  P     2.91870402 +1  -3.14157677 +1  -0.27213486 +1
  P    -2.09651227 +1  -5.40334575 +1  -1.82086010 +1
  P    -1.61739587 +1   0.24918639 +1  -0.95408533 +1
 Cs     0.30745081 +1  -2.48428375 +1  -3.19915450 +1
 Cs    -3.94470638 +1  -2.72953706 +1   0.47679701 +1
 Cs     0.97893559 +1  -0.50718629 +1   2.02524142 +1
 Cs     0.50931624 +1  -6.02192945 +1   1.15121649 +1
 Tv     5.09895242 +1  -1.29737431 +1   5.81601559 +1 
 Tv    -3.72257082 +1   5.25497305 +1   4.48462243 +1 
 Tv     4.64808109 +1   5.71607224 +1  -2.79258896 +1 
 

  Optimized PM6 data set:
 PM6 MERS=(1,1,1) GNORM=4
 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)

  F    -0.13514980 +1  -0.26548287 +1  -0.96676579 +1
  F    -2.87038674 +1  -4.00480203 +1  -1.88421060 +1
  F     2.07614867 +1  -4.21502966 +1  -1.30097935 +1
  F    -1.13503079 +1  -3.17429102 +1   4.68301902 +1
  F    -2.77269896 +1  -5.47260755 +1  -0.08186293 +1
  F    -2.04070125 +1  -1.12221903 +1  -1.59983899 +1
  F    -1.39778642 +1  -1.77749638 +1   2.91299011 +1
  F     3.94165133 +1  -3.27787816 +1  -0.81928389 +1
  F     2.20181116 +1  -1.86441951 +1  -0.94300883 +1
  F     0.51588499 +1  -3.10867281 +1   3.28588456 +1
  F    -1.79185473 +1  -0.39440218 +1   0.43719030 +1
  F    -3.06265365 +1  -6.23222203 +1  -2.13962393 +1
  F    -3.11409862 +1   0.66050792 +1  -1.00890156 +1
  F    -1.11575975 +1  -6.45674315 +1  -1.14558149 +1
  F     3.14116926 +1  -2.26982295 +1   0.91526553 +1
  F    -0.76047389 +1  -3.34664951 +1   1.59266268 +1
  F    -1.31755490 +1  -5.11417613 +1  -2.82982481 +1
  F    -1.18779638 +1   1.55501846 +1  -0.24359951 +1
  F    -0.92401708 +1  -4.81845681 +1   3.22841468 +1
  F     1.01374714 +1  -3.21282234 +1   0.23498360 +1
  F     2.79785500 +1  -4.38867025 +1   0.75981213 +1
  F    -2.59720069 +1  -3.49371058 +1   3.14029664 +1
  F    -1.31054277 +1   0.87207374 +1  -2.37260212 +1
  F    -1.10133918 +1  -4.30259380 +1  -0.68752118 +1
  P    -1.03004624 +1  -3.27486898 +1   3.14046386 +1
  P     2.52650648 +1  -3.19921098 +1  -0.19529309 +1
  P    -2.06743481 +1  -5.26978265 +1  -1.45908645 +1
  P    -1.61690999 +1   0.25957956 +1  -0.98357252 +1
 Cs     0.11459444 +1  -2.74010330 +1  -2.54671038 +1
 Cs    -3.24672097 +1  -2.79969329 +1   0.57603354 +1
 Cs     0.85987603 +1  -0.88987526 +1   1.61148421 +1
 Cs     0.45584999 +1  -5.83457759 +1   1.05826137 +1
 Tv     4.46406728 +1  -0.98341450 +1   5.38913551 +1 
 Tv    -3.46845305 +1   4.57754461 +1   4.10443033 +1 
 Tv     4.31364578 +1   5.13591199 +1  -2.30415815 +1