1304 Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
(Previous) bis(h5-Cyclopentadienyl)-(2,2'-bipyridyl-N,N')-niobium bis(hexafluorophosphate) (VOSXUW)
(Back) Elements:
Nb 1
Cl 3
O 1
(Z = 8)
(Periodic Table)
(Next) Niobium(v) pentachloride (NbCl5) (ICSD 300102)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.95 10.90 10.90 90.00 90.00 90.00 468.70 3.051 -182.5 calc'd using PM7
PM7: 3.64 10.39 10.46 89.29 90.14 90.02 395.30 3.617 -210.4 calc'd using PM7 (ref: -210.2)
PM6: 3.90 19.06 19.00 98.30 89.49 91.20 1397.59 1.023 -175.2 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=(2,1,1) GNORM=4
Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
h=-210.2 hr=dean
Nb -0.16880261 +1 -0.11399110 +1 -0.20352764 +1
Nb -3.15699647 +1 5.30938053 +1 1.03226324 +1
Nb 0.31017536 +1 6.11342543 +1 -0.02407920 +1
Nb 1.13268866 +1 -3.54619863 +1 0.32692419 +1
Cl -0.83578826 +1 4.12158187 +1 0.77837301 +1
Cl 2.08161906 +1 -1.43489488 +1 -0.43298845 +1
Cl -1.10689562 +1 -2.22839805 +1 0.55145232 +1
Cl -1.98936273 +1 7.29611500 +1 0.24774337 +1
Cl 0.95641144 +1 1.74954259 +1 -0.95813789 +1
Cl -3.84791286 +1 3.23585019 +1 1.77049130 +1
Cl 1.24650784 +1 8.08228112 +1 -0.77873847 +1
Cl 0.06811303 +1 -5.45769270 +1 1.06363457 +1
Cl -2.13651679 +1 1.02595416 +1 -0.00582221 +1
Cl -5.17341799 +1 6.34674010 +1 1.28559537 +1
Cl 2.22431666 +1 4.86598150 +1 -0.18199211 +1
Cl 3.19147851 +1 -4.50650635 +1 0.05234328 +1
O 0.72573654 +1 0.00895604 +1 1.47102665 +1
O -3.05905060 +1 4.70643992 +1 -0.77004510 +1
O -0.61846913 +1 5.93005391 +1 -1.67739897 +1
O 1.08394690 +1 -2.80907870 +1 2.08334101 +1
Nb -1.03441944 +1 -0.98724724 +1 -3.62206475 +1
Nb -4.03449090 +1 4.46228116 +1 -2.38879136 +1
Nb -0.56258393 +1 5.22349837 +1 -3.44409248 +1
Nb 0.25394382 +1 -4.42340896 +1 -3.09327195 +1
Cl -1.72553899 +1 3.23750366 +1 -2.66857812 +1
Cl 1.20590849 +1 -2.32121275 +1 -3.87651308 +1
Cl -1.97328361 +1 -3.09935195 +1 -2.85217872 +1
Cl -2.85221029 +1 6.43512642 +1 -3.17307720 +1
Cl 0.06125547 +1 0.87696364 +1 -4.41655476 +1
Cl -4.74212805 +1 2.38571937 +1 -1.66959268 +1
Cl 0.35920171 +1 7.21055035 +1 -4.17415505 +1
Cl -0.78558479 +1 -6.33633412 +1 -2.32489286 +1
Cl -3.01298731 +1 0.12931116 +1 -3.39229457 +1
Cl -6.05647503 +1 5.48675547 +1 -2.12365357 +1
Cl 1.35165162 +1 3.97897121 +1 -3.61502227 +1
Cl 2.30612139 +1 -5.39435116 +1 -3.37505855 +1
O -0.11712455 +1 -0.85280358 +1 -1.96081319 +1
O -3.94462049 +1 3.84845829 +1 -4.18705832 +1
O -1.48642168 +1 5.08104072 +1 -5.10526154 +1
O 0.23102131 +1 -3.66945835 +1 -1.34472577 +1
Tv -1.74278935 +1 -1.75636998 +1 -6.84018558 +1
Tv -4.38107357 +1 -8.79287859 +1 3.37793153 +1
Tv 9.10054140 +1 -5.06793090 +1 -0.99009294 +1
Optimized PM6 data set:
PM6 MERS=(2,1,1) GNORM=4
Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
h=-210.2 hr=dean
Nb 0.00666956 +1 -0.61647964 +1 0.30652463 +1
Nb -3.43205301 +1 5.50360018 +1 1.01923514 +1
Nb 0.15607026 +1 6.35904630 +1 -0.09416145 +1
Nb 1.54050870 +1 -4.13010788 +1 0.58131649 +1
Cl -1.12510569 +1 4.47954017 +1 0.98939931 +1
Cl 2.12052675 +1 -2.04474020 +1 -0.50988735 +1
Cl -0.82779514 +1 -2.88774660 +1 0.41794957 +1
Cl -1.76777692 +1 7.41903293 +1 1.21753021 +1
Cl 1.38750137 +1 0.88297983 +1 -0.82655330 +1
Cl -4.89051861 +1 4.10986510 +1 2.14537497 +1
Cl 0.14420952 +1 8.55616090 +1 -0.82950481 +1
Cl -0.03616906 +1 -5.83379542 +1 0.78913654 +1
Cl -1.93516106 +1 0.55875519 +1 0.64409286 +1
Cl -4.76696425 +1 7.37061300 +1 0.70879312 +1
Cl 2.41892058 +1 5.92904329 +1 -0.10597568 +1
Cl 3.52170400 +1 -5.28749516 +1 0.43784028 +1
O 0.74129032 +1 -0.55695472 +1 1.91554631 +1
O -3.58246628 +1 4.78390216 +1 -0.60602573 +1
O -0.25744945 +1 5.55340702 +1 -1.62986095 +1
O 1.58437949 +1 -3.53324699 +1 2.24515098 +1
Nb -1.02840313 +1 -1.31041673 +1 -3.38837686 +1
Nb -4.36559595 +1 4.78567479 +1 -2.70329209 +1
Nb -0.76164217 +1 5.63474878 +1 -3.80756171 +1
Nb 0.59066612 +1 -4.78817719 +1 -3.14176746 +1
Cl -2.06734817 +1 3.75482276 +1 -2.74028814 +1
Cl 1.13571553 +1 -2.67450150 +1 -4.20463290 +1
Cl -1.79878763 +1 -3.61795266 +1 -3.31169543 +1
Cl -2.69329203 +1 6.69783832 +1 -2.50997313 +1
Cl 0.09504708 +1 0.37479090 +1 -4.53538754 +1
Cl -5.81828740 +1 3.38427132 +1 -1.58275031 +1
Cl -0.70744082 +1 7.83819503 +1 -4.52212188 +1
Cl -0.91960002 +1 -6.55255637 +1 -2.95009395 +1
Cl -3.03871886 +1 -0.30965112 +1 -2.90573597 +1
Cl -5.69211526 +1 6.66042410 +1 -3.00262435 +1
Cl 1.48549650 +1 5.12620104 +1 -3.80827225 +1
Cl 2.61585991 +1 -5.86496230 +1 -3.32477130 +1
O -0.18295654 +1 -1.26537063 +1 -1.83186006 +1
O -4.52602708 +1 4.07502538 +1 -4.33115140 +1
O -1.19759932 +1 4.87357830 +1 -5.35837783 +1
O 0.62829929 +1 -4.24025642 +1 -1.46174385 +1
Tv -1.88551782 +1 -1.40574460 +1 -7.44022895 +1
Tv -9.50923957 +1 -15.48617513 +1 5.75279911 +1
Tv 16.92569787 +1 -8.10880869 +1 -2.93388842 +1