Time stamp: Thu Mar 11 08:55:57 2021
Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)
1634 Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)
(Previous) (4,4-bipyridinedi-ium) 4,4-bipyridinium hexabromo-antimony(iii) (DOSYAM)
(Back) Elements:
Rb 1
Sb 1
F 6
(Z = 3)
(Periodic Table)
(Next) Silver hexafluoroantimonate (AgSbF6) (ICSD 411795)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.86 7.67 7.67 120.00 90.00 90.00 400.50 3.995 -340.3 calc'd using PM7
PM7: 10.62 7.56 8.18 117.06 82.25 90.78 579.15 2.763 -457.5 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 6.55 6.37 6.34 120.03 89.47 97.10 226.52 7.064 -627.4 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 04:46:30 |
Feb 24 2021 @ 17:46:12
ARC file |
Feb 27 2021 @ 04:44:03 |
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
Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)
Rb 0.60566180 +1 -0.3957060 +1 0.5351863 +1
Rb -5.18934773 +1 0.1566340 +1 -5.8664586 +1
Rb -5.70790155 +1 0.3048485 +1 -0.4134949 +1
Sb -2.11572421 +1 2.6261095 +1 -2.8576222 +1
Sb -2.48900682 +1 -2.8863503 +1 -2.4266686 +1
Sb -2.96657391 +1 -2.7054246 +1 2.9419122 +1
F -1.39341869 +1 -1.7628734 +1 -3.5717334 +1
F -3.74485504 +1 -1.4631989 +1 -2.0133819 +1
F -3.66722018 +1 -3.4312094 +1 -3.8672959 +1
F -4.06723078 +1 -3.8392794 +1 4.0594035 +1
F -1.72934613 +1 -4.1407306 +1 2.5170098 +1
F -1.78868398 +1 -2.1773701 +1 4.3920524 +1
F -1.84408401 +1 -1.5762593 +1 1.8331485 +1
F -4.21239401 +1 -1.2768873 +1 3.3644251 +1
F -4.14338445 +1 -3.2181901 +1 1.4877725 +1
F -3.20195751 +1 1.4611626 +1 -1.7490482 +1
F -0.87185527 +1 1.2073644 +1 -3.3156744 +1
F -0.93175798 +1 3.1354405 +1 -1.4044554 +1
F -1.02869203 +1 3.7788131 +1 -3.9738713 +1
F -3.36684272 +1 4.0339009 +1 -2.3826682 +1
F -3.29309505 +1 2.1277661 +1 -4.3175731 +1
F -3.57770333 +1 -4.0235731 +1 -1.2893701 +1
F -1.23349874 +1 -4.3104941 +1 -2.8325040 +1
F -1.31696941 +1 -2.3326741 +1 -0.9811425 +1
Tv 5.43600445 +1 -6.0789677 +1 6.8109770 +1
Tv -0.13776275 +1 5.6665504 +1 5.0058363 +1
Tv 6.79870097 +1 -0.8534501 +1 -4.4682886 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071) (PM6-D3H4)
Rb -0.43352963 +1 -0.1289138 +1 -0.3208135 +1
Rb -4.22849958 +1 -0.4778295 +1 -4.0144491 +1
Rb -4.55220914 +1 0.1374958 +1 0.0378732 +1
Sb -2.17914823 +1 1.8893497 +1 -2.2101012 +1
Sb -2.75320868 +1 -2.5768679 +1 -1.9580635 +1
Sb -3.10323419 +1 -1.9688748 +1 2.1056591 +1
F -2.11135209 +1 -1.2418406 +1 -3.2387831 +1
F -4.35117569 +1 -1.4412607 +1 -1.7616121 +1
F -3.25808376 +1 -3.0102763 +1 -3.9184105 +1
F -3.63203637 +1 -3.7944368 +1 2.6661900 +1
F -1.39066568 +1 -2.9987383 +1 1.7374345 +1
F -1.88867052 +1 -1.6642107 +1 3.6308366 +1
F -2.44002392 +1 -0.6173211 +1 0.8479148 +1
F -4.67447173 +1 -0.7903700 +1 2.2951434 +1
F -3.58470208 +1 -2.3828289 +1 0.1363115 +1
F -2.72097609 +1 0.0574915 +1 -1.6685263 +1
F -0.48953969 +1 0.8406464 +1 -2.5767020 +1
F -0.97137618 +1 2.1944755 +1 -0.6777759 +1
F -1.52047095 +1 3.2377860 +1 -3.4721226 +1
F -3.75294736 +1 3.0562803 +1 -2.0154111 +1
F -2.66893938 +1 1.4778860 +1 -4.1820700 +1
F -3.30262641 +1 -4.3934179 +1 -1.3959984 +1
F -1.03604989 +1 -3.6084000 +1 -2.3187183 +1
F -1.55826747 +1 -2.2766834 +1 -0.4193295 +1
Tv 3.20054787 +1 -4.1297364 +1 3.9475044 +1
Tv 0.26808047 +1 5.0954583 +1 3.8076186 +1
Tv 4.44260741 +1 -0.8855358 +1 -4.4303634 +1