2220 Mercury fluoride (Hg2F2) (ICSD 72354)
(Previous) bis(Tetramethylammonium) tetraiodo-mercury (JOKHIA)
(Back) Elements:
Hg 2
F 2
(Z = 8)
(Periodic Table)
(Next) Mercury(i) sulfate (Hg2SO4) (ICSD 15005)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 10.90 3.67 3.67 90.00 90.00 90.00 146.82 9.934 -86.6 calc'd using PM7
PM7: 11.38 3.84 3.81 67.97 88.28 89.55 154.03 9.469 -103.3 calc'd using PM7 (ref: -105.1)
PM6: 9.45 4.74 4.77 120.53 90.51 59.82 150.29 9.705 -290.4 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:
Z=2 MERS=(1,2,2) GNORM=4
Mercury fluoride (Hg2F2) (ICSD 72354)
h=-105.1 hr=hwic2002
Hg 0.07214907 +1 -0.04205293 +1 0.68931938 +1
Hg -2.62354255 +1 0.01087618 +1 0.37041092 +1
Hg -4.84274710 +1 -4.11320247 +1 0.12490403 +1
Hg 2.31045870 +1 -3.16319356 +1 0.17165487 +1
F 2.00497216 +1 -1.12540005 +1 0.53161687 +1
F -4.51642202 +1 -0.19327546 +1 -0.69479221 +1
F -2.99187629 +1 -3.12603414 +1 0.19550733 +1
F 0.61638639 +1 -4.29009597 +1 0.81211631 +1
Hg 0.09455645 +1 3.32994548 +1 1.81802341 +1
Hg -2.44332974 +1 3.50381548 +1 2.64742820 +1
Hg -5.66919636 +1 -1.30842863 +1 2.58638575 +1
Hg 3.05708888 +1 -0.29867595 +1 2.33857297 +1
F 2.01552875 +1 3.72766498 +1 2.70987917 +1
F -4.67421567 +1 3.17511747 +1 2.88549381 +1
F -3.57560083 +1 -1.02960751 +1 2.09262220 +1
F 0.95256366 +1 -0.70389734 +1 2.62383649 +1
Hg 0.04359440 +1 3.52581534 +1 -1.55339978 +1
Hg -2.64485295 +1 3.39275543 +1 -1.71495742 +1
Hg -5.52370067 +1 -1.23090048 +1 -2.26986721 +1
Hg 3.21461082 +1 -1.07690982 +1 -2.88513759 +1
F 2.19972458 +1 3.12264602 +1 -1.76443527 +1
F -5.16085119 +1 3.09708085 +1 -2.07548880 +1
F -3.54485118 +1 -1.29547574 +1 -3.02776288 +1
F 1.15307825 +1 -1.04152559 +1 -3.34224412 +1
Hg -0.10985819 +1 6.67330775 +1 0.21597421 +1
Hg -2.73782277 +1 6.22100853 +1 -0.03113732 +1
Hg -5.57956061 +1 1.67503570 +1 -0.41329010 +1
Hg 3.13766788 +1 2.10542963 +1 -0.18004714 +1
F 2.80755234 +1 7.86226372 +1 -0.43132222 +1
F -4.96156030 +1 6.66841611 +1 -0.12408078 +1
F -3.45873066 +1 1.89652239 +1 -0.40335974 +1
F 1.23371213 +1 1.86689550 +1 0.68281721 +1
Tv 11.37063582 +1 0.36237253 +1 -0.19838720 +1
Tv -0.05975684 +1 6.22486326 +1 4.48849558 +1
Tv -0.04762483 +1 6.44469906 +1 -4.05536511 +1
Optimized PM6 data set:
PM6 Z=2 MERS=(1,2,2) GNORM=4
Mercury fluoride (Hg2F2) (ICSD 72354)
h=-105.1 hr=hwic2002
Hg -0.62192349 +1 0.18011247 +1 1.05845829 +1
Hg -1.95486906 +1 0.34761870 +1 -0.65838674 +1
Hg -4.83761934 +1 -1.58158635 +1 0.15855265 +1
Hg 1.52686085 +1 -2.55755838 +1 0.38854496 +1
F 4.02399100 +1 0.33357258 +1 0.36803815 +1
F -4.38291858 +1 -0.27111571 +1 -1.73139040 +1
F -0.61385090 +1 -3.25540454 +1 -0.42047274 +1
F -2.96935235 +1 -2.90036444 +1 1.18176760 +1
Hg 0.28650563 +1 2.46776298 +1 5.00642678 +1
Hg -1.11766066 +1 2.61408663 +1 3.40008278 +1
Hg -4.05133509 +1 0.67365691 +1 4.14203990 +1
Hg 2.34168995 +1 -0.30828193 +1 4.45237226 +1
F 1.57355365 +1 2.17186014 +1 2.24851666 +1
F -3.36335324 +1 3.91365592 +1 2.12259443 +1
F -3.00111956 +1 0.47235750 +1 1.53334894 +1
F -0.72536700 +1 0.02403928 +1 4.41216164 +1
Hg -0.74143011 +1 2.37520579 +1 -3.09952669 +1
Hg -2.13773837 +1 2.69928352 +1 -4.74162961 +1
Hg -4.93386524 +1 0.56930209 +1 -4.02105451 +1
Hg 1.44750917 +1 -0.37679462 +1 -3.72183414 +1
F 1.71004369 +1 3.00487386 +1 -2.01058001 +1
F -5.36757859 +1 2.62607309 +1 -4.79144202 +1
F -1.81353308 +1 0.38976044 +1 -4.05224552 +1
F 0.40459072 +1 -0.15348410 +1 -1.11362041 +1
Hg 0.13891401 +1 4.79347853 +1 0.98344629 +1
Hg -1.22222866 +1 5.07869016 +1 -0.84085233 +1
Hg -4.22321943 +1 2.98154584 +1 0.12076491 +1
Hg 2.35289674 +1 1.95815894 +1 0.15574351 +1
F 2.32700099 +1 5.39436610 +1 1.73457222 +1
F -5.60903575 +1 4.73687479 +1 0.16157064 +1
F -3.43692305 +1 2.86309432 +1 -1.97925076 +1
F -0.78902318 +1 3.01489303 +1 -0.03498748 +1
Tv 8.61406335 +1 3.43891243 +1 1.79128264 +1
Tv 1.68104167 +1 4.68414867 +1 8.07694105 +1
Tv -0.20897844 +1 4.63796710 +1 -8.34284536 +1