1330 Molybdenum disulfide (MoS2) (ICSD 601647)
(Previous) bis(p-Cyclopentadienyl)hydroxy-methylamino molybdenum(iv) hexafluorophosphate (CHAMOF)
(Back) Elements:
Mo 1
S 2
(Z = 18)
(Periodic Table)
(Next) bis(Triethylammonium) bis(mu-2-sulfido)-(ethane-1,2-dithiolato-S,S')-disulfido-di-molybdenum(v) (DOLPAV)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 12.29 3.16 3.16 120.00 90.00 90.00 106.33 4.999 127.8 calc'd using PM7
PM7: 13.73 3.33 3.34 120.08 90.43 89.78 131.86 4.031 -44.1 calc'd using PM7 (ref: -56.2)
PM6: 12.38 2.46 2.00 128.59 89.00 91.98 47.47 11.197 -895.9 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=(1,3,3) GNORM=4
Molybdenum disulfide (MoS2) (ICSD 601647)
h=-56.2 hr=crc
Mo 0.28938406 +1 0.01916023 +1 -0.15260038 +1
Mo -5.54100712 +1 -4.01884800 +1 0.16628451 +1
S -7.65640927 +1 -2.28640474 +1 0.16011601 +1
S -0.71386846 +1 -2.10079546 +1 0.20646451 +1
S 2.26507929 +1 -1.23989141 +1 0.21445301 +1
S -4.67681261 +1 -1.42247598 +1 0.16090919 +1
Mo -0.66891602 +1 3.31767231 +1 -1.50902749 +1
Mo -6.49564068 +1 -0.72060518 +1 -1.19008974 +1
S -8.47257493 +1 0.53724316 +1 -1.55365949 +1
S -1.52876348 +1 0.71644357 +1 -1.50638868 +1
S 1.44909153 +1 1.58559250 +1 -1.50214880 +1
S -5.49283715 +1 1.39868472 +1 -1.54949892 +1
Mo -1.31115942 +1 5.54805573 +1 -2.86103549 +1
Mo -7.28928257 +1 2.03973300 +1 -3.50025355 +1
S -9.26679887 +1 3.30469581 +1 -3.15445861 +1
S -2.30852325 +1 3.42294438 +1 -3.21765489 +1
S 0.66700279 +1 4.28494302 +1 -3.21161779 +1
S -6.29103543 +1 4.16495965 +1 -3.14749388 +1
Mo 0.94234914 +1 -2.22550765 +1 -1.48717699 +1
Mo -4.88801343 +1 -6.26491508 +1 -1.16416565 +1
S -6.86357671 +1 -5.00494955 +1 -1.53600585 +1
S 0.07818985 +1 -4.82337321 +1 -1.48799815 +1
S 3.05561920 +1 -3.96189152 +1 -1.48164700 +1
S -3.88442610 +1 -4.14606000 +1 -1.52670605 +1
Mo 0.29835319 +1 0.00508459 +1 -2.84134994 +1
Mo -5.67942767 +1 -3.50814002 +1 -3.48012087 +1
S -7.66040013 +1 -2.24622468 +1 -3.13477996 +1
S -0.70069417 +1 -2.11966251 +1 -3.19373947 +1
S 2.27628620 +1 -1.25921286 +1 -3.19074473 +1
S -4.68243310 +1 -1.38357664 +1 -3.12711676 +1
Mo -0.49606966 +1 2.76113481 +1 -5.15722145 +1
Mo -6.32400917 +1 -1.27775172 +1 -4.83426169 +1
S -8.44187426 +1 0.45987785 +1 -4.83943734 +1
S -1.49862116 +1 0.64174915 +1 -4.79579430 +1
S 1.48065104 +1 1.50381612 +1 -4.78853503 +1
S -5.46282651 +1 1.32186732 +1 -4.83324117 +1
Mo 1.90262058 +1 -5.54326856 +1 -2.82146472 +1
Mo -4.07255354 +1 -9.05445815 +1 -3.46091985 +1
S -6.05195332 +1 -7.79243690 +1 -3.10940237 +1
S 0.90550691 +1 -7.66852504 +1 -3.17409073 +1
S 3.88316629 +1 -6.80578463 +1 -3.16597273 +1
S -3.07498940 +1 -6.92993137 +1 -3.10667754 +1
Mo 1.10803245 +1 -2.78479702 +1 -5.13300333 +1
Mo -4.71848355 +1 -6.82446988 +1 -4.81275706 +1
S -6.83209780 +1 -5.08903360 +1 -4.81965202 +1
S 0.10503457 +1 -4.90570607 +1 -4.77407552 +1
S 3.08349191 +1 -4.04537140 +1 -4.76591711 +1
S -3.85487804 +1 -4.22651149 +1 -4.81445014 +1
Mo 0.15762254 +1 0.51500695 +1 -6.48914441 +1
Mo -5.67068944 +1 -3.52221488 +1 -6.16839343 +1
S -7.64648480 +1 -2.26516924 +1 -6.53557698 +1
S -0.70778987 +1 -2.08159938 +1 -6.48630017 +1
S 2.27348244 +1 -1.22134892 +1 -6.48163244 +1
S -4.66776210 +1 -1.40241934 +1 -6.52786952 +1
Tv 13.16053373 +1 3.90509144 +1 0.08027425 +1
Tv -2.38891508 +1 8.28891146 +1 -5.02343763 +1
Tv 2.42777463 +1 -8.34581838 +1 -4.95977180 +1
Optimized PM6 data set:
PM6 MERS=(1,3,3) GNORM=4
Molybdenum disulfide (MoS2) (ICSD 601647)
h=-56.2 hr=crc
Mo 0.19142710 +1 -0.77248456 +1 -1.45781078 +1
Mo -5.50580062 +1 -3.45393615 +1 -0.90092327 +1
S -7.45421391 +1 -2.85886627 +1 -1.33870740 +1
S -1.67628365 +1 -2.47246043 +1 -1.03455060 +1
S 2.24464922 +1 -1.16730903 +1 -1.09586062 +1
S -4.02804603 +1 -1.87960560 +1 -1.25953982 +1
Mo -0.36793003 +1 1.30304930 +1 -2.60673493 +1
Mo -6.12786728 +1 -1.38116189 +1 -1.98342410 +1
S -8.08872530 +1 -0.79214872 +1 -2.44179145 +1
S -2.23846760 +1 -0.41891551 +1 -2.13485931 +1
S 1.62118324 +1 0.63760810 +1 -2.07398402 +1
S -4.51334182 +1 0.26433415 +1 -2.47230846 +1
Mo -1.02481049 +1 3.38898858 +1 -3.73405662 +1
Mo -6.80054680 +1 0.64716295 +1 -3.12781715 +1
S -8.76924438 +1 1.16128698 +1 -3.68474490 +1
S -2.85554701 +1 1.67464090 +1 -3.20022521 +1
S 0.95008143 +1 2.84705599 +1 -3.20965963 +1
S -5.19349684 +1 2.27361388 +1 -3.56888510 +1
Mo 0.89774949 +1 -2.42230632 +1 -2.35458795 +1
Mo -4.87180190 +1 -5.14198576 +1 -1.74808200 +1
S -6.86584208 +1 -4.64940531 +1 -2.24905617 +1
S -0.70312605 +1 -4.04716717 +1 -1.76067921 +1
S 2.84874373 +1 -2.97948768 +1 -1.84724598 +1
S -3.28658648 +1 -3.48814644 +1 -2.27191575 +1
Mo 0.24984564 +1 -0.39240495 +1 -3.44320292 +1
Mo -5.62526366 +1 -3.10788551 +1 -2.86135843 +1
S -7.58334503 +1 -2.51444640 +1 -3.28196839 +1
S -1.29729760 +1 -2.00695417 +1 -2.96275471 +1
S 2.20819038 +1 -0.98155699 +1 -3.03388954 +1
S -4.07161899 +1 -1.49563472 +1 -3.34844486 +1
Mo -0.50786886 +1 1.64664779 +1 -4.57145966 +1
Mo -6.26676972 +1 -1.08252649 +1 -3.94537442 +1
S -8.22070469 +1 -0.52453176 +1 -4.45406500 +1
S -2.08832761 +1 -0.01343402 +1 -4.03870469 +1
S 1.49207999 +1 1.15145869 +1 -4.02552031 +1
S -4.67496129 +1 0.55192574 +1 -4.56069156 +1
Mo 1.42694972 +1 -4.14902915 +1 -3.17432448 +1
Mo -4.35559705 +1 -6.88677848 +1 -2.55911064 +1
S -6.33082707 +1 -6.32347138 +1 -3.13357665 +1
S -0.17692342 +1 -5.77245980 +1 -2.73703632 +1
S 3.39706123 +1 -4.66319722 +1 -2.58646045 +1
S -2.51920313 +1 -5.17575760 +1 -3.11574264 +1
Mo 0.75724662 +1 -2.12071526 +1 -4.33660562 +1
Mo -4.99893620 +1 -4.80338275 +1 -3.70578317 +1
S -6.98922676 +1 -4.14724666 +1 -4.21632524 +1
S -0.86237263 +1 -3.76483837 +1 -3.84407373 +1
S 2.71525617 +1 -2.71412730 +1 -3.89403735 +1
S -3.12447024 +1 -3.07863930 +1 -4.17287891 +1
Mo 0.13695969 +1 -0.04135244 +1 -5.40464804 +1
Mo -5.56238590 +1 -2.73023309 +1 -4.83463674 +1
S -7.61786022 +1 -2.33921867 +1 -5.21827679 +1
S -1.34564713 +1 -1.61850237 +1 -5.05298331 +1
S 2.07725650 +1 -0.63103898 +1 -5.01642644 +1
S -3.69951612 +1 -1.02594332 +1 -5.28225684 +1
Tv 11.90301706 +1 3.41245228 +1 -0.06959124 +1
Tv -2.07838987 +1 6.25756342 +1 -3.28015179 +1
Tv 1.58577641 +1 -5.20144491 +1 -2.52964960 +1