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