2225 Mercury iodide (Hg2I2) (ICSD 36197)
(Previous) Mercury niobate (Hg2Nb2O7) (ICSD 22226)
(Back) Elements:
Hg 2
I 2
(Z = 8)
(Periodic Table)
(Next) Di-iodo(ethylenediamine) mercury(ii) iodo(ethylenediamine) mercury(ii) tri-iodo-mercury(ii) (ENTIHG)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 11.61 4.92 4.92 90.00 90.00 90.00 281.04 7.740 -13.2 calc'd using PM7
PM7: 12.04 5.85 5.85 89.98 89.94 89.91 412.41 5.275 -1.8 calc'd using PM7 (ref: -25.3)
PM6: 11.64 5.64 5.63 78.49 101.35 101.49 350.13 6.213 -70.9 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:
Z=2 MERS=(1,2,2) GNORM=4
Mercury iodide (Hg2I2) (ICSD 36197)
H=-25.3 hr=hwic2002
Hg -0.24454611 +1 0.16771900 +1 -0.00725078 +1
Hg -1.06992493 +1 5.43035522 +1 0.00114086 +1
Hg -2.01675601 +1 -1.79360923 +1 0.00272441 +1
Hg -7.34660109 +1 -1.56357180 +1 -0.00375441 +1
I 1.51096740 +1 2.10615227 +1 -0.00978278 +1
I -2.79601456 +1 3.46500992 +1 0.00519506 +1
I -3.75092471 +1 -3.75242522 +1 0.00283133 +1
I -5.58883740 +1 0.37406483 +1 -0.00245018 +1
Hg 2.84874177 +1 -2.57881939 +1 -4.12210492 +1
Hg 2.02446381 +1 2.68311380 +1 -4.13706050 +1
Hg 1.08081077 +1 -4.54376163 +1 -4.13425116 +1
Hg -4.24629356 +1 -4.31615155 +1 -4.13865838 +1
I 4.60253509 +1 -0.63700231 +1 -4.12374834 +1
I 0.27082984 +1 0.74094112 +1 -4.14369499 +1
I -0.65763469 +1 -6.50143948 +1 -4.13479112 +1
I -2.50997485 +1 -2.35896814 +1 -4.13829149 +1
Hg 2.84488000 +1 -2.57803238 +1 4.13493537 +1
Hg 2.02299883 +1 2.68493278 +1 4.12126042 +1
Hg 1.07835040 +1 -4.54461262 +1 4.13946967 +1
Hg -4.24707150 +1 -4.31474418 +1 4.13622678 +1
I 4.59792197 +1 -0.63697294 +1 4.14154376 +1
I 0.27116914 +1 0.74276455 +1 4.12370310 +1
I -0.65781618 +1 -6.50134551 +1 4.14072498 +1
I -2.51003741 +1 -2.35728552 +1 4.13523741 +1
Hg 5.96430693 +1 -5.34227445 +1 -0.00323657 +1
Hg 5.13409423 +1 -0.06802279 +1 0.00530970 +1
Hg 4.19902795 +1 -7.31011536 +1 0.00614347 +1
Hg -1.13145046 +1 -7.07142490 +1 -0.00214849 +1
I 7.68919293 +1 -3.37623517 +1 -0.00645390 +1
I 3.37792235 +1 -2.00805605 +1 0.00593767 +1
I 2.43640563 +1 -9.24374194 +1 0.00474266 +1
I 0.60191131 +1 -5.11183258 +1 -0.00177174 +1
Tv 8.04010353 +1 8.96149274 +1 0.00050392 +1
Tv 6.17494637 +1 -5.51541406 +1 -8.27383359 +1
Tv 6.16886330 +1 -5.51844380 +1 8.27786927 +1
Optimized PM6 data set:
PM6 Z=2 MERS=(1,2,2) GNORM=4
Mercury iodide (Hg2I2) (ICSD 36197)
H=-25.3 hr=hwic2002
Hg -1.37852419 +1 0.31457904 +1 -0.03359582 +1
Hg -2.72782621 +1 5.91644913 +1 0.05497379 +1
Hg -3.23872050 +1 -2.21053258 +1 0.02428562 +1
Hg -7.85732778 +1 -0.93984467 +1 0.03210199 +1
I 0.00647975 +1 2.51593533 +1 0.00835001 +1
I -4.36724750 +1 3.67446934 +1 0.04339357 +1
I -5.34763097 +1 -4.34661912 +1 0.02229452 +1
I -6.10477800 +1 1.16811357 +1 0.05119940 +1
Hg 3.02061023 +1 -3.93661471 +1 -3.48894070 +1
Hg 2.44400147 +1 1.53742775 +1 -3.27679212 +1
Hg 1.31990155 +1 -6.36246037 +1 -3.57194569 +1
Hg -3.31094436 +1 -5.06610546 +1 -3.76949990 +1
I 4.85571750 +1 -1.98911822 +1 -3.55261072 +1
I 0.33709712 +1 -0.60954181 +1 -3.56655929 +1
I -0.51037915 +1 -8.65772067 +1 -3.51404660 +1
I -1.49040043 +1 -3.11005987 +1 -3.91864290 +1
Hg 2.99681564 +1 -3.99754612 +1 3.45271753 +1
Hg 2.37397525 +1 1.44049344 +1 3.29724793 +1
Hg 1.26368296 +1 -6.41871273 +1 3.52014395 +1
Hg -3.31306018 +1 -5.14407250 +1 3.77566384 +1
I 4.84730589 +1 -2.06468649 +1 3.54702650 +1
I 0.45890032 +1 -0.54519826 +1 3.52947151 +1
I -0.55669228 +1 -8.72365637 +1 3.49144513 +1
I -1.46772625 +1 -3.12232000 +1 3.95508476 +1
Hg 5.75468669 +1 -4.36132330 +1 -0.02451689 +1
Hg 5.82945452 +1 2.73317111 +1 -0.01873004 +1
Hg 3.66232496 +1 -6.49353657 +1 -0.04681604 +1
Hg -0.00148284 +1 -3.64188622 +1 0.01666063 +1
I 7.12538741 +1 -2.04027887 +1 -0.00428206 +1
I 4.45807444 +1 0.43397486 +1 0.00356656 +1
I 2.18226814 +1 -8.72061408 +1 -0.03832391 +1
I 2.19409608 +1 -1.84700481 +1 -0.00703538 +1
Tv 7.25574462 +1 9.09637141 +1 -0.01002161 +1
Tv 5.16924721 +1 -7.00660189 +1 -7.17427474 +1
Tv 5.24128950 +1 -7.00918524 +1 7.08777536 +1