2222 Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
(Previous) Mercury(i) sulfate (Hg2SO4) (ICSD 15005)
(Back) Elements:
Hg 2
Cl 2
(Z = 8)
(Periodic Table)
(Next) Mercury bromide (Hg2Br2) (ICSD 31174)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 10.90 4.48 4.48 90.00 90.00 90.00 218.83 7.165 -43.8 calc'd using PM7
PM7: 10.92 4.32 4.30 89.86 90.02 90.00 202.74 7.733 -39.0 calc'd using PM7 (ref: -63.4)
PM6: 18.86 4.14 4.91 82.85 89.51 95.11 379.31 4.133 -76.3 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=(1,2,2) GNORM=4 Z=2
Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
H=-63.4 hr=crc
Hg 0.01848075 +1 0.04230165 +1 -0.01106479 +1
Hg -2.61391968 +1 0.04435943 +1 -0.01158179 +1
Hg -5.44159818 +1 -3.01200661 +1 -0.01698435 +1
Hg 2.84660755 +1 -3.01388900 +1 -0.01539603 +1
Cl 2.41248542 +1 0.04177198 +1 -0.01181515 +1
Cl -5.00794343 +1 0.04284786 +1 -0.01389229 +1
Cl -3.04403985 +1 -3.01268084 +1 -0.01574053 +1
Cl 0.44911181 +1 -3.01258033 +1 -0.01420902 +1
Hg 0.01852989 +1 3.11364792 +1 3.05759318 +1
Hg -2.61411630 +1 3.11450213 +1 3.05596125 +1
Hg -5.44190957 +1 0.05684955 +1 3.03134146 +1
Hg 2.84671471 +1 0.05608089 +1 3.03264275 +1
Cl 2.41443331 +1 3.10886463 +1 3.05595229 +1
Cl -5.00998795 +1 3.11019484 +1 3.05349120 +1
Cl -3.04600429 +1 0.05788290 +1 3.03312256 +1
Cl 0.45077191 +1 0.05700212 +1 3.03338884 +1
Hg 0.01846576 +1 3.11555809 +1 -3.03218420 +1
Hg -2.61423026 +1 3.11657598 +1 -3.03359026 +1
Hg -5.44189832 +1 0.05645529 +1 -3.05867656 +1
Hg 2.84642428 +1 0.05554881 +1 -3.05828626 +1
Cl 2.41355781 +1 3.11152442 +1 -3.03429635 +1
Cl -5.00935768 +1 3.11295818 +1 -3.03613947 +1
Cl -3.04514453 +1 0.05884343 +1 -3.05618243 +1
Cl 0.44980727 +1 0.05775144 +1 -3.05657531 +1
Hg 0.01838989 +1 6.16096960 +1 0.01395128 +1
Hg -2.61474163 +1 6.16160874 +1 0.01403821 +1
Hg -5.44213196 +1 3.10554696 +1 0.01013830 +1
Hg 2.84642941 +1 3.10457779 +1 0.01193567 +1
Cl 2.41542345 +1 6.15737074 +1 0.01324466 +1
Cl -5.01197845 +1 6.15846844 +1 0.01296921 +1
Cl -3.04693637 +1 3.10598536 +1 0.01131741 +1
Cl 0.45121418 +1 3.10524518 +1 0.01287019 +1
Tv 10.91904770 +1 -0.00111105 +1 0.00117828 +1
Tv -0.00050247 +1 6.09899335 +1 6.10665801 +1
Tv -0.00166231 +1 6.10407579 +1 -6.06599343 +1
Optimized PM6 data set:
PM6 MERS=(1,2,2) GNORM=4 Z=2
Mercury(i) chloride (Hg2Cl2) (ICSD 65441)
H=-63.4 hr=crc
Hg 2.49982107 +1 0.01935063 +1 0.42927769 +1
Hg 1.24686438 +1 -0.37855857 +1 -1.32661660 +1
Hg -5.42023757 +1 -3.32372607 +1 -0.22116472 +1
Hg 5.83510720 +1 -3.47802627 +1 1.31321532 +1
Cl 5.06945610 +1 -1.09632046 +1 1.51187362 +1
Cl -4.10295941 +1 -1.53735367 +1 1.17661587 +1
Cl -5.35335077 +1 -5.02632668 +1 1.92426651 +1
Cl 0.17034629 +1 -4.69785230 +1 0.88679871 +1
Hg 1.85294473 +1 3.48300437 +1 2.93740723 +1
Hg 0.72049551 +1 2.52939213 +1 1.31763711 +1
Hg -5.94766428 +1 -0.04593381 +1 2.07100268 +1
Hg 5.11878867 +1 -0.47668144 +1 3.89808453 +1
Cl 6.44343082 +1 1.34471867 +1 5.29407902 +1
Cl -5.68392579 +1 2.43741462 +1 2.67978870 +1
Cl -5.22832836 +1 -3.14046915 +1 5.96699939 +1
Cl 2.34699879 +1 -1.38495472 +1 3.86536499 +1
Hg 1.88990726 +1 3.55283859 +1 -3.59537152 +1
Hg -5.78956028 +1 2.62548225 +1 -2.41972371 +1
Hg -12.31125294 +1 0.42000224 +1 -2.53245626 +1
Hg 5.21335965 +1 0.04018479 +1 -2.71074007 +1
Cl 7.56680811 +1 4.76104446 +1 -3.17996209 +1
Cl -6.54942395 +1 5.71517545 +1 -6.26672225 +1
Cl -6.12485814 +1 0.14917790 +1 -3.04123627 +1
Cl 2.65484779 +1 1.17254046 +1 -3.78891870 +1
Hg 1.44263424 +1 6.87815133 +1 -0.96034575 +1
Hg -6.35792667 +1 5.90601932 +1 -0.12965586 +1
Hg -12.98772882 +1 3.84448205 +1 0.05001821 +1
Hg 4.69318611 +1 2.90525740 +1 -0.01113541 +1
Cl 4.20861173 +1 7.79085853 +1 -0.94459139 +1
Cl -6.32523305 +1 7.59539145 +1 -2.24366784 +1
Cl -7.64040641 +1 4.14137134 +1 -1.62529857 +1
Cl 0.11128711 +1 5.06583464 +1 -2.35344538 +1
Tv 18.79440101 +1 0.02560481 +1 1.56242884 +1
Tv -1.18347807 +1 6.32274714 +1 5.22118688 +1
Tv 0.62755388 +1 7.21012142 +1 -6.64863621 +1