Time stamp: Thu Mar 11 08:55:57 2021
Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
1382 Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
(Previous) Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
(Back) Elements:
Nb 3
Cl 9
K 2
(Z = 4)
(Periodic Table)
(Next) Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.07 16.66 10.13 90.58 115.00 90.20 1386.87 3.238 -482.7 calc'd using PM7
PM7: 7.91 16.45 10.94 84.34 115.22 95.97 1278.43 3.512 -509.0 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 9.80 16.08 10.09 83.38 120.01 89.89 1363.39 3.293 -479.8 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:03:28 |
Feb 24 2021 @ 15:53:21
ARC file |
Feb 26 2021 @ 07:41:28 |
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 niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
Nb 0.44403305 +1 -0.0870284 +1 -0.1569805 +1
Nb -4.12158938 +1 0.5555452 +1 0.6094460 +1
Nb -4.15059962 +1 -9.3106442 +1 -0.5918617 +1
Nb -8.73149279 +1 -8.6454712 +1 0.2047730 +1
Nb -1.08468131 +1 2.1783202 +1 0.9343623 +1
Nb -1.90864110 +1 0.9663776 +1 -1.7074994 +1
Nb -2.59534065 +1 -1.7118058 +1 -0.4879366 +1
Nb -1.76894159 +1 -0.5005787 +1 2.1572843 +1
Nb -5.66197158 +1 -7.0330257 +1 0.4982169 +1
Nb -6.51342956 +1 -8.2679722 +1 -2.1263726 +1
Nb -7.22143404 +1 -10.9270644 +1 -0.8850014 +1
Nb -6.36786835 +1 -9.6938096 +1 1.7364232 +1
Cl -0.84504280 +1 1.5279863 +1 3.4816570 +1
Cl -2.83667409 +1 -1.0602405 +1 -3.0326150 +1
Cl -5.40639253 +1 -7.6723206 +1 3.0447646 +1
Cl -7.46744487 +1 -10.2980928 +1 -3.4343155 +1
Cl -2.25203199 +1 3.4707998 +1 -1.0068241 +1
Cl -1.43546403 +1 -3.0112994 +1 1.4395509 +1
Cl -6.82077703 +1 -5.7459560 +1 -1.4363034 +1
Cl -6.05414886 +1 -12.2125995 +1 1.0545393 +1
Cl 1.41396583 +1 1.9511046 +1 1.4127771 +1
Cl -4.44794687 +1 1.3897382 +1 -1.7405705 +1
Cl -5.09318518 +1 -1.4952360 +1 -0.9429065 +1
Cl 0.76632313 +1 -0.9372752 +1 2.1876166 +1
Cl -3.16856549 +1 -7.2559763 +1 0.9631573 +1
Cl -9.04394413 +1 -7.8178746 +1 -2.1447359 +1
Cl -9.71404750 +1 -10.7050281 +1 -1.3561438 +1
Cl -3.83613853 +1 -10.1410017 +1 1.7617323 +1
Cl -3.50686953 +1 2.7649012 +1 1.4975269 +1
Cl 0.40421726 +1 2.3226145 +1 -1.4108168 +1
Cl -0.17239542 +1 -2.2925441 +1 -1.0539977 +1
Cl -4.07821310 +1 -1.8472669 +1 1.8734058 +1
Cl -8.08138856 +1 -6.4350451 +1 1.0694931 +1
Cl -4.18318822 +1 -6.9232740 +1 -1.8691038 +1
Cl -4.80043380 +1 -11.5208118 +1 -1.4534537 +1
Cl -8.70361774 +1 -11.0349003 +1 1.4759444 +1
Cl 3.01025240 +1 -0.0102183 +1 -0.5737198 +1
Cl -6.68946051 +1 0.4918429 +1 1.0233732 +1
Cl -1.57749220 +1 -9.2014733 +1 -0.9847097 +1
Cl -11.30288102 +1 -8.7600598 +1 0.5970681 +1
Cl -0.99788194 +1 4.5971581 +1 1.8270241 +1
Cl -2.30430904 +1 2.3242221 +1 -3.8328537 +1
Cl -2.67959555 +1 -4.1220439 +1 -1.4030989 +1
Cl -1.39314790 +1 -1.8769314 +1 4.2717803 +1
Cl -5.58019771 +1 -4.6186706 +1 1.4034793 +1
Cl -6.90246910 +1 -6.9228103 +1 -4.2576583 +1
Cl -7.29073123 +1 -13.3516036 +1 -1.7671439 +1
Cl -5.98282476 +1 -11.0382508 +1 3.8700301 +1
K 4.20941649 +1 3.5220640 +1 0.5209379 +1
K -0.70999677 +1 1.0711817 +1 -6.0037858 +1
K -1.07786415 +1 -3.5642645 +1 -4.0550121 +1
K 3.86530957 +1 -1.0362928 +1 2.4561251 +1
K -0.37543381 +1 -5.7067576 +1 0.0961219 +1
K 3.61716322 +1 -5.4515100 +1 -0.7039276 +1
K 3.23458065 +1 -10.0219643 +1 1.2791425 +1
K -0.76215673 +1 -10.3127285 +1 2.0911369 +1
Tv -6.82367769 +1 0.5095244 +1 3.9620961 +1
Tv 0.28574426 +1 15.6919798 +1 -4.9400789 +1
Tv 8.91998580 +1 2.7639592 +1 5.7016785 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118) (PM6-D3H4)
Nb -0.01546168 +1 0.2109369 +1 -0.1228891 +1
Nb -4.13624951 +1 0.1727071 +1 0.1630859 +1
Nb -4.30466460 +1 -8.8451253 +1 0.0014310 +1
Nb -8.43808375 +1 -8.8806054 +1 0.2978382 +1
Nb -2.04977655 +1 2.0539615 +1 0.9030410 +1
Nb -2.20152854 +1 1.0829618 +1 -1.8757751 +1
Nb -2.09802332 +1 -1.6756171 +1 -0.8683776 +1
Nb -1.93864831 +1 -0.7115121 +1 1.9018637 +1
Nb -6.33877757 +1 -6.9847178 +1 1.0315007 +1
Nb -6.51565141 +1 -7.9612848 +1 -1.7359038 +1
Nb -6.38914481 +1 -10.7383014 +1 -0.7176050 +1
Nb -6.22999919 +1 -9.7431508 +1 2.0535403 +1
Cl -1.97223546 +1 1.4001295 +1 3.4034775 +1
Cl -2.17380166 +1 -1.0497631 +1 -3.3576189 +1
Cl -6.28059291 +1 -7.6059813 +1 3.5305185 +1
Cl -6.49366754 +1 -10.0933048 +1 -3.2119574 +1
Cl -2.19929083 +1 3.5480831 +1 -1.1560497 +1
Cl -1.97392538 +1 -3.1710782 +1 1.1871328 +1
Cl -6.43897847 +1 -5.4976817 +1 -1.0321820 +1
Cl -6.27112035 +1 -12.2029200 +1 1.3562974 +1
Cl 0.48211157 +1 2.5122286 +1 0.9089687 +1
Cl -4.75394814 +1 1.3583131 +1 -1.9939376 +1
Cl -4.62708976 +1 -2.1008160 +1 -0.9243253 +1
Cl 0.60285554 +1 -1.0199692 +1 2.0205867 +1
Cl -3.81089920 +1 -6.5388122 +1 1.0291437 +1
Cl -9.06778484 +1 -7.7292260 +1 -1.8754541 +1
Cl -8.91387783 +1 -11.1891448 +1 -0.7078720 +1
Cl -3.67821975 +1 -10.0136752 +1 2.1611833 +1
Cl -4.55141212 +1 2.5211759 +1 1.0772180 +1
Cl 0.28723806 +1 1.3807589 +1 -2.3901274 +1
Cl 0.38263092 +1 -2.1288111 +1 -1.0667066 +1
Cl -4.43258223 +1 -1.0478378 +1 2.3862043 +1
Cl -8.82747396 +1 -6.5295259 +1 1.2127891 +1
Cl -4.01714808 +1 -7.6323818 +1 -2.2309053 +1
Cl -3.90181855 +1 -11.2018681 +1 -0.9050622 +1
Cl -8.71205313 +1 -10.0599707 +1 2.5576881 +1
Cl 2.55752573 +1 0.3179082 +1 -0.2954646 +1
Cl -6.69919408 +1 -0.1269461 +1 0.3813118 +1
Cl -1.73137660 +1 -8.7029392 +1 -0.2124197 +1
Cl -11.01359143 +1 -9.0809888 +1 0.4007485 +1
Cl -2.14169866 +1 4.4559320 +1 1.8899181 +1
Cl -2.43478990 +1 2.1941998 +1 -4.2275081 +1
Cl -1.98776454 +1 -4.0895311 +1 -1.8252098 +1
Cl -1.74116758 +1 -1.9717349 +1 4.1625960 +1
Cl -6.48308838 +1 -4.5730825 +1 1.9764384 +1
Cl -6.77811489 +1 -6.7713805 +1 -4.0285553 +1
Cl -6.33634934 +1 -13.1454830 +1 -1.6994107 +1
Cl -6.09887321 +1 -10.9542130 +1 4.3548905 +1
K 4.12996534 +1 2.7834027 +1 -0.7384277 +1
K -0.05236977 +1 0.6657293 +1 -5.6125130 +1
K -0.04360914 +1 -3.9890128 +1 -4.1655274 +1
K 4.25829765 +1 -1.9438573 +1 0.6337867 +1
K -0.14857171 +1 -6.2548699 +1 -0.6748399 +1
K 4.36003429 +1 -5.7297595 +1 -1.2673502 +1
K 4.50897361 +1 -10.3880272 +1 0.1029909 +1
K -0.16620469 +1 -10.9718649 +1 0.9000982 +1
Tv -8.32913186 +1 1.4350590 +1 4.9598955 +1
Tv -0.18117283 +1 15.3759166 +1 -4.6897060 +1
Tv 8.83522873 +1 2.5776706 +1 4.1243321 +1