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