776 Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
(Previous) Potassium oxovanadium (iv) phosphate(v) (KVPO5) (ICSD 411492)
(Back) Elements:
V 1
Cl 6
K 2
(Z = 4)
(Periodic Table)
(Next) Vanadium(iii) oxide (V2O3) (ICSD 201106)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.76 9.76 9.76 90.00 90.00 90.00 929.43 2.443 -296.8 calc'd using PM7
PM7: 9.58 9.58 9.57 89.92 89.94 89.93 879.28 2.582 -297.8 calc'd using PM7
PM6: 9.72 9.62 9.72 89.89 89.96 89.91 908.84 2.498 -303.0 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 UHF OPEN(4,12) MS=2
Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
V -0.02774238 +1 -0.02292699 +1 0.03017495 +1
Cl -2.36157997 +1 -0.02519545 +1 0.02939950 +1
Cl -0.02785867 +1 2.30999473 +1 0.03120972 +1
Cl -0.03038546 +1 -2.35731045 +1 0.02903982 +1
Cl -0.02901992 +1 -0.02328594 +1 -2.28320410 +1
Cl -0.02931566 +1 -0.02714299 +1 2.34250429 +1
Cl 2.27520161 +1 -4.82825234 +1 4.82315853 +1
Cl -2.35891286 +1 -4.82519691 +1 4.82402156 +1
Cl -0.04008270 +1 -2.50934328 +1 4.82485823 +1
Cl -0.04283433 +1 -7.15047421 +1 4.82343913 +1
Cl -0.04107854 +1 -4.82604259 +1 2.52236091 +1
Cl -0.04193692 +1 -4.82858061 +1 7.13115782 +1
Cl -2.50649231 +1 -4.82247501 +1 0.03207567 +1
Cl -7.15266053 +1 -4.82208901 +1 0.03105496 +1
Cl -4.82675367 +1 -2.50110368 +1 0.03323120 +1
Cl -4.82954680 +1 -7.14871242 +1 0.02942105 +1
Cl -4.82853867 +1 -4.82006639 +1 -2.31843084 +1
Cl -4.82610372 +1 -4.82145863 +1 2.37662068 +1
Cl -2.51199336 +1 -0.03504579 +1 4.82704550 +1
Cl -7.13772782 +1 -0.03244594 +1 4.82784056 +1
Cl -4.82176816 +1 2.27798558 +1 4.82754577 +1
Cl -4.82673645 +1 -2.34477029 +1 4.82755247 +1
Cl -4.82460551 +1 -0.03385550 +1 2.52643557 +1
Cl -4.82502306 +1 -0.03533099 +1 7.13276901 +1
K 2.36039733 +1 2.36908233 +1 -2.36225786 +1
K -2.42465072 +1 -2.42259178 +1 2.41504301 +1
K 2.35034875 +1 -2.42721051 +1 2.41704284 +1
K -2.41651443 +1 2.37225940 +1 -2.35876759 +1
K -2.42331965 +1 -2.42160705 +1 -2.35052627 +1
K 2.36378786 +1 2.36845394 +1 2.41504890 +1
K -2.42459281 +1 2.36069896 +1 2.41928820 +1
K 2.35754007 +1 -2.41606210 +1 -2.36166673 +1
V -0.04234293 +1 -4.83036671 +1 4.82648335 +1
V -4.82865300 +1 -4.82531299 +1 0.02922640 +1
V -4.82549512 +1 -0.03306499 +1 4.83029333 +1
Cl 2.30614323 +1 -0.02658975 +1 0.03114561 +1
Tv 0.00961640 +1 9.58213778 +1 -0.00125944 +1
Tv 0.00728659 +1 0.01116908 +1 -9.58360610 +1
Tv 9.57498327 +1 -0.00007352 +1 -0.00686226 +1
Optimized PM6 data set:
PM6 MERS=(1,1,1) GNORM=4 UHF OPEN(4,12) MS=2
Potassium hexachlorovanadate(iv) (K2VCl6) (ICSD 1712440)
V 0.01167888 +1 -0.01438678 +1 -0.00753215 +1
Cl -2.39138771 +1 -0.00181456 +1 0.00714035 +1
Cl 0.00425109 +1 2.39054979 +1 0.00527432 +1
Cl 0.00492664 +1 -2.41114005 +1 0.00506209 +1
Cl 0.00350058 +1 -0.00155957 +1 -2.36895961 +1
Cl 0.00114360 +1 -0.00081705 +1 2.35798746 +1
Cl 2.37822288 +1 -4.87301699 +1 4.85480345 +1
Cl -2.39394996 +1 -4.87498981 +1 4.85459609 +1
Cl -0.00446624 +1 -2.51053107 +1 4.85032143 +1
Cl -0.00660815 +1 -7.26262651 +1 4.85540600 +1
Cl -0.00408032 +1 -4.87504700 +1 2.50614009 +1
Cl -0.00526783 +1 -4.87354706 +1 7.23166530 +1
Cl -2.58890389 +1 -4.87659892 +1 0.00859056 +1
Cl -7.16218042 +1 -4.87664673 +1 0.01093872 +1
Cl -4.87429094 +1 -2.58526355 +1 0.00916816 +1
Cl -4.87465755 +1 -7.17339573 +1 0.01159959 +1
Cl -4.87578767 +1 -4.87633234 +1 -2.28749252 +1
Cl -4.87671587 +1 -4.87705710 +1 2.28817237 +1
Cl -2.52597116 +1 -0.00243442 +1 4.85709705 +1
Cl -7.24116112 +1 -0.00253923 +1 4.86268407 +1
Cl -4.87899386 +1 2.37193214 +1 4.86334361 +1
Cl -4.87914290 +1 -2.38571001 +1 4.86138389 +1
Cl -4.87723630 +1 -0.00095328 +1 2.52183846 +1
Cl -4.87849888 +1 0.00094794 +1 7.23459519 +1
K 2.36270423 +1 2.37085149 +1 -2.44922714 +1
K -2.36704570 +1 -2.37357621 +1 2.47728734 +1
K 2.36246431 +1 -2.37662736 +1 2.47190641 +1
K -2.36422937 +1 2.37244187 +1 -2.44422148 +1
K -2.36724666 +1 -2.37744055 +1 -2.43811775 +1
K 2.36479636 +1 2.37227119 +1 2.46828373 +1
K -2.36790103 +1 2.36885088 +1 2.47416884 +1
K 2.36426209 +1 -2.37543249 +1 -2.44338851 +1
V -0.00718913 +1 -4.88963507 +1 4.87472660 +1
V -4.87757249 +1 -4.88394821 +1 -0.00427475 +1
V -4.88475575 +1 -0.01103533 +1 4.88404137 +1
Cl 2.41231021 +1 -0.00086948 +1 0.00414639 +1
Tv 0.00446689 +1 9.71854470 +1 -0.01415736 +1
Tv 0.00218607 +1 0.00091350 +1 -9.62252690 +1
Tv 9.71844905 +1 0.00184984 +1 -0.01623209 +1