Time stamp: Thu Mar 11 08:55:57 2021
Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
1395 Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
(Previous) Molybdenum(iii) trifluoride (MoF3)
(Back) Elements:
Mo 1
F 6
(Z = 8)
(Periodic Table)
(Next) Molybdenum(vi) trioxide (MoO3)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 8.53 9.39 4.95 90.00 90.00 90.00 396.59 3.516 -340.5 calc'd using PM7
PM7: 8.03 8.16 4.42 93.73 88.35 88.11 288.54 4.833 -381.5 calc'd using PM7 (ref: 0.0)
X-Ray PM7
|
Calc'd on: Feb 26 2021 @ 06:15:25 |
Feb 24 2021 @ 08:47:58
ARC file |
Feb 25 2021 @ 22:19:33
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
h=-372.3 hr=crc
Mo -0.14219873 +1 0.3757412 +1 0.0402526 +1
Mo -3.83526789 +1 -1.0355273 +1 -1.4138602 +1
Mo -0.95787326 +1 -5.8042654 +1 1.2347424 +1
Mo 0.36717662 +1 -1.8281229 +1 4.7763838 +1
F -0.10580048 +1 -1.2018054 +1 -0.9093494 +1
F -5.14585451 +1 -0.3499418 +1 0.0317861 +1
F -0.71255741 +1 -5.5312675 +1 3.2342464 +1
F 2.14912889 +1 -2.7204145 +1 4.3537541 +1
F -2.40945386 +1 -2.1903212 +1 -1.6068992 +1
F 0.97263920 +1 1.2891407 +1 1.7590837 +1
F -0.45536708 +1 -0.3258307 +1 5.4174400 +1
F -0.85944679 +1 -4.6153092 +1 -0.1968904 +1
F -0.61683622 +1 -0.6375177 +1 1.4811406 +1
F -5.31794994 +1 0.0502635 +1 -2.3437778 +1
F 0.70111438 +1 -6.8322485 +1 1.7707316 +1
F 1.10266576 +1 -0.6337260 +1 3.6156595 +1
F 0.42678936 +1 -4.5641634 +1 1.6276257 +1
F 1.65692648 +1 -0.7328719 +1 5.9446156 +1
F -2.05539851 +1 -0.2928254 +1 -0.3187290 +1
F -3.98733859 +1 -1.7612976 +1 -3.1431353 +1
F 1.45814923 +1 -0.4275555 +1 0.4829219 +1
F -3.66348184 +1 0.9207706 +1 -1.2204099 +1
F -2.47492135 +1 -6.4579180 +1 2.3862961 +1
F -1.05412347 +1 -1.7558906 +1 3.6535000 +1
F -2.10915894 +1 -4.4383035 +1 1.6563252 +1
F 0.00053223 +1 -3.8376585 +1 4.8343026 +1
F 1.35194879 +1 1.1018417 +1 -1.3841106 +1
F -3.91138380 +1 -2.1557353 +1 0.0351682 +1
Mo 2.50909329 +1 -1.6497095 +1 -3.4276133 +1
Mo -1.30884448 +1 -3.6066415 +1 -4.6008206 +1
Mo 0.84565020 +1 -7.6150943 +1 -1.9927837 +1
Mo 2.48774677 +1 -3.8809847 +1 2.5883353 +1
F 3.34570533 +1 -3.0594586 +1 -4.6832498 +1
F -2.80341365 +1 -2.3868339 +1 -5.0384529 +1
F -0.19118065 +1 -6.6670082 +1 -0.4094078 +1
F 4.13575021 +1 -4.1063562 +1 1.7895323 +1
F 0.54261206 +1 -3.5935616 +1 -4.4983017 +1
F 2.33339890 +1 -1.0871148 +1 -1.6637752 +1
F 0.76091740 +1 -2.8285007 +1 2.9453311 +1
F 1.58525606 +1 -7.0737506 +1 -3.5817930 +1
F 1.22166028 +1 -2.7485993 +1 -2.7419240 +1
F -2.33360153 +1 -4.1805541 +1 -6.2597838 +1
F 2.60807725 +1 -8.2123139 +1 -1.9177143 +1
F 2.73942796 +1 -2.0999674 +1 2.1629353 +1
F 1.64650084 +1 -6.0601898 +1 -1.4225008 +1
F 4.10783200 +1 -2.9543586 +1 3.6078154 +1
F 1.53741751 +1 -1.7274688 +1 -5.1535243 +1
F -2.09988746 +1 -5.1995029 +1 -4.2010859 +1
F 3.47428743 +1 -2.9641943 +1 -2.5462325 +1
F -1.10977255 +1 -1.7185723 +1 -3.9429412 +1
F -0.59634945 +1 -8.7403569 +1 -1.0368989 +1
F 2.11100726 +1 -3.7156860 +1 0.7894420 +1
F -0.33153922 +1 -6.3648772 +1 -2.6758106 +1
F 2.51627725 +1 -5.7643169 +1 1.7983773 +1
F 3.67691642 +1 -0.7853711 +1 -4.9050774 +1
F -1.15842950 +1 -3.7264593 +1 -2.8017930 +1
Tv 0.00378326 +1 6.1792055 +1 -5.1319976 +1
Tv 6.56327326 +1 3.2990655 +1 3.5565943 +1
Tv 4.76135749 +1 -4.5545144 +1 -5.8789766 +1