Time stamp: Thu Mar 11 08:55:57 2021
Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)
2213 Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)
(Previous) Platinum(iv) tetrafluoride (PtF4) (ICSD 71579)
(Back) Elements:
Pt 1
Cl 6
K 2
(Z = 4)
(Periodic Table)
(Next) Potassium hexafluoroplatinate(iv) (K2PtF6) (ICSD 16892)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.69 9.69 9.69 90.00 90.00 90.00 910.16 3.547 -276.1 calc'd using PM7
PM7: 9.62 9.61 9.61 89.89 89.98 89.98 887.76 3.636 -277.3 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 10.05 10.06 10.05 90.03 89.81 89.86 1016.70 3.175 -250.7 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:06:29 |
Feb 24 2021 @ 14:46:09
ARC file |
Feb 26 2021 @ 07:02:59 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765)
Pt -0.00645217 +1 -0.0075468 +1 -0.0065228 +1
Pt -6.83236180 +1 -0.0105052 +1 -0.0087280 +1
Pt -3.42077496 +1 -5.9255240 +1 -0.0000739 +1
Pt -3.42039820 +1 -1.9799021 +1 -5.5880494 +1
Cl -0.01020131 +1 1.8709632 +1 1.3207552 +1
Cl -0.00983317 +1 -1.8852248 +1 -1.3333319 +1
Cl 1.61755781 +1 0.9290681 +1 -1.3374157 +1
Cl -1.63471801 +1 -0.9457288 +1 1.3193553 +1
Cl 1.61872731 +1 -0.9475372 +1 1.3218375 +1
Cl -1.63407251 +1 0.9265759 +1 -1.3348947 +1
Cl -6.82792544 +1 1.8661091 +1 1.3208154 +1
Cl -6.82487851 +1 -1.8898201 +1 -1.3352049 +1
Cl -5.20467156 +1 0.9263040 +1 -1.3334148 +1
Cl -8.45492158 +1 -0.9528526 +1 1.3194983 +1
Cl -5.20502058 +1 -0.9489595 +1 1.3184813 +1
Cl -8.45783864 +1 0.9210440 +1 -1.3396989 +1
Cl -3.42004684 +1 -4.0438792 +1 1.3237651 +1
Cl -3.42171789 +1 -7.7988042 +1 -1.3324114 +1
Cl -1.79529329 +1 -4.9856551 +1 -1.3277154 +1
Cl -5.05058513 +1 -6.8553034 +1 1.3264979 +1
Cl -1.79507564 +1 -6.8640722 +1 1.3277588 +1
Cl -5.04478377 +1 -4.9835929 +1 -1.3285501 +1
Cl -3.42093400 +1 -0.1032734 +1 -4.2578743 +1
Cl -3.41961182 +1 -3.8599191 +1 -6.9110201 +1
Cl -1.79280371 +1 -1.0391666 +1 -6.9096821 +1
Cl -5.04733405 +1 -2.9189936 +1 -4.2602263 +1
Cl -1.79388814 +1 -2.9169335 +1 -4.2591215 +1
Cl -5.04585883 +1 -1.0411521 +1 -6.9164971 +1
K 3.37802777 +1 1.9441923 +1 1.3740665 +1
K -3.41871063 +1 -1.9821271 +1 -1.4028280 +1
K -3.41937009 +1 1.9428377 +1 1.3785497 +1
K 3.38151046 +1 -1.9680838 +1 -1.3968526 +1
K -0.02161706 +1 -3.9379321 +1 1.3745349 +1
K -0.01122608 +1 3.9058851 +1 -1.4004581 +1
K -0.01997680 +1 -0.0170107 +1 -4.1762557 +1
K -0.01439765 +1 -0.0125415 +1 4.1474590 +1
Tv 6.79868965 +1 3.9281841 +1 -5.5508974 +1
Tv 6.79795200 +1 -3.9147809 +1 5.5492387 +1
Tv 0.00817608 +1 7.8412324 +1 5.5523061 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Potassium hexachloroplatinate(iv) (K2PtCl6) (ICSD 68765) (PM6-D3H4)
Pt 0.11419781 +1 0.0556062 +1 0.0362545 +1
Pt -6.98303889 +1 0.0650032 +1 0.0439087 +1
Pt -3.43791831 +1 -6.0837463 +1 0.0390763 +1
Pt -3.44240344 +1 -1.9872699 +1 -5.7489924 +1
Cl 0.13088509 +1 1.9650741 +1 1.4025838 +1
Cl 0.11634221 +1 -1.8585820 +1 -1.3235646 +1
Cl 1.76005469 +1 1.0155117 +1 -1.3358083 +1
Cl -1.54017833 +1 -0.8914067 +1 1.4064911 +1
Cl 1.75932762 +1 -0.9207669 +1 1.3988038 +1
Cl -1.53576504 +1 1.0344989 +1 -1.3166820 +1
Cl -7.02176187 +1 1.9727552 +1 1.4112192 +1
Cl -6.94900714 +1 -1.8457058 +1 -1.3211936 +1
Cl -5.33490328 +1 1.0466329 +1 -1.3089467 +1
Cl -8.62719899 +1 -0.9123169 +1 1.4071403 +1
Cl -5.32798002 +1 -0.8814339 +1 1.4126110 +1
Cl -8.62962068 +1 1.0274695 +1 -1.3276780 +1
Cl -3.43624786 +1 -4.1736892 +1 1.4050073 +1
Cl -3.43839353 +1 -7.9958086 +1 -1.3238775 +1
Cl -1.76928483 +1 -5.1449103 +1 -1.3179361 +1
Cl -5.09889256 +1 -7.0381313 +1 1.3990278 +1
Cl -1.76336329 +1 -7.0123909 +1 1.3979380 +1
Cl -5.10727696 +1 -5.1485289 +1 -1.3220503 +1
Cl -3.44386332 +1 -0.0684144 +1 -4.3964054 +1
Cl -3.43689302 +1 -3.8987955 +1 -7.1144597 +1
Cl -1.76383307 +1 -1.0052010 +1 -7.0644380 +1
Cl -5.11334562 +1 -2.9709660 +1 -4.4256205 +1
Cl -1.77636064 +1 -2.9577451 +1 -4.4091957 +1
Cl -5.10339238 +1 -1.0156276 +1 -7.0952176 +1
K 3.70270891 +1 2.1382999 +1 1.5096581 +1
K -3.41618667 +1 -1.9799996 +1 -1.4011712 +1
K -3.41467570 +1 2.1170994 +1 1.4846010 +1
K 3.70389563 +1 -1.9615743 +1 -1.3851914 +1
K 0.12728272 +1 -4.0214937 +1 1.4947299 +1
K 0.14864686 +1 4.1936585 +1 -1.3836176 +1
K 0.13166140 +1 0.0672305 +1 -4.2902635 +1
K 0.14807411 +1 0.0816734 +1 4.3917665 +1
Tv 7.11650605 +1 4.1070743 +1 -5.7909452 +1
Tv 7.12317849 +1 -4.0946081 +1 5.8075020 +1
Tv 0.00677793 +1 8.2233333 +1 5.7816937 +1