Germanium(ii) iodide (GeI4) (ICSD 67896)

Time stamp: Thu Mar 11 08:55:57 2021 Germanium(ii) iodide (GeI4) (ICSD 67896)

1785 Germanium(ii) iodide (GeI4) (ICSD 67896)

(Previous) bis(4-Cyano-1-methylpyridinium) tetraiodo-zincate (FEYLOL)
(Back) Elements: Ge 1 I 4 (Z = 8) (Periodic Table)
(Next) Zirconium(iv) tetraiodide (ZrI4) (ICSD 8068)

                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    12.03  12.03  12.03  90.00  90.00  90.00   1741.12  4.427          -29.1 calc'd using PM7
                                       PM7:    11.61  11.61  11.68  90.26  89.94  90.08   1574.78  4.894          -38.8 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    10.79  11.08  10.31  90.06  90.41  89.75   1232.07  6.256          -66.2 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 25 2021 @ 21:20:46 Feb 23 2021 @ 20:03:53 ARC file Feb 28 2021 @ 19:49:33

For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

Optimized PM7 data set: MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Germanium(ii) iodide (GeI4) (ICSD 67896) h=-33.9 hr=crc Ge -0.10467311 +1 0.0170078 +1 -0.0570388 +1 Ge -2.45266956 +1 6.0540028 +1 2.9642921 +1 Ge -6.02594342 +1 -1.8488978 +1 -3.5592455 +1 Ge -1.42461331 +1 -6.8837489 +1 -1.4247315 +1 Ge -2.41272230 +1 3.5346346 +1 -3.0107320 +1 Ge -0.06912440 +1 -2.5018629 +1 -6.0284744 +1 Ge -1.46253139 +1 -4.3607724 +1 4.5582211 +1 Ge -6.05176426 +1 0.6733381 +1 2.4217855 +1 I 0.95870621 +1 -1.6066947 +1 1.3075986 +1 I -1.29516349 +1 6.2443028 +1 0.9014812 +1 I -6.01504007 +1 0.2524542 +1 -2.4531344 +1 I -3.66211933 +1 -7.5576017 +1 -1.8367113 +1 I -3.47910013 +1 5.1593912 +1 -4.3733138 +1 I -1.22830620 +1 -2.6931037 +1 -3.9652539 +1 I -1.46915451 +1 -6.4597271 +1 3.4524126 +1 I -3.81652912 +1 1.3467436 +1 2.8309417 +1 I -2.36422085 +1 -0.6440009 +1 -0.4868197 +1 I -2.44603425 +1 8.1583850 +1 4.0992107 +1 I -4.86032632 +1 -1.6744561 +1 -5.6410506 +1 I -0.33592908 +1 -8.4984943 +1 -0.0380795 +1 I -0.11158959 +1 2.1398249 +1 1.0452937 +1 I -4.71712497 +1 5.3883022 +1 2.5659646 +1 I -4.94190936 +1 -3.4925438 +1 -2.1982997 +1 I -0.23444471 +1 -6.6935030 +1 -3.4897958 +1 I 1.05615714 +1 0.2285345 +1 -2.1360621 +1 I -1.39287406 +1 4.4121905 +1 4.3433112 +1 I -8.27194961 +1 -2.5473181 +1 -3.9752568 +1 I -1.40084975 +1 -4.7589382 +1 -0.3188026 +1 I -0.15594874 +1 4.1990801 +1 -2.5735563 +1 I -0.07529186 +1 -4.6073417 +1 -7.1649695 +1 I -2.62148485 +1 -4.5351974 +1 6.6425437 +1 I -7.14229126 +1 2.2862253 +1 1.0300752 +1 I -2.40377297 +1 1.4102283 +1 -4.1126905 +1 I 2.19549557 +1 -1.8380107 +1 -5.6300859 +1 I -2.54799362 +1 -2.7172411 +1 3.1979511 +1 I -7.24789884 +1 0.4822158 +1 4.4848379 +1 I -3.57790740 +1 3.3227501 +1 -0.9318249 +1 I -1.12339698 +1 -0.8594745 +1 -7.4100785 +1 I 0.78754610 +1 -3.6588529 +1 4.9696385 +1 I -6.07795938 +1 -1.4515102 +1 1.3189147 +1 Tv 4.55800069 +1 2.0423559 +1 10.4831432 +1 Tv 9.44858090 +1 -6.0729156 +1 -2.9439730 +1 Tv 4.95506042 +1 9.7721297 +1 -4.0455963 +1

Optimized PM6_D3H4 data set: MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Germanium(ii) iodide (GeI4) (ICSD 67896) (PM6-D3H4) Ge -0.42964223 +1 -0.3736229 +1 0.0779440 +1 Ge -2.16603239 +1 5.6972808 +1 2.5735101 +1 Ge -5.58238465 +1 -1.3640922 +1 -3.4658953 +1 Ge -1.82151241 +1 -6.6322939 +1 -1.2571510 +1 Ge -1.97969300 +1 3.0794735 +1 -3.0055429 +1 Ge -0.23297530 +1 -2.9751153 +1 -5.4561691 +1 Ge -2.01113711 +1 -4.0332847 +1 4.2498058 +1 Ge -5.76561761 +1 1.2383554 +1 2.1061107 +1 I 0.62152399 +1 -2.2809509 +1 1.3436736 +1 I -0.63577975 +1 5.6343082 +1 0.5721938 +1 I -5.65562067 +1 0.9450245 +1 -2.4684069 +1 I -4.30619800 +1 -6.9592211 +1 -1.5038045 +1 I -3.01989015 +1 4.9973814 +1 -4.2629497 +1 I -1.78045324 +1 -2.8938369 +1 -3.4699994 +1 I -1.92139949 +1 -6.3442928 +1 3.2614098 +1 I -3.28420606 +1 1.5523404 +1 2.3605282 +1 I -2.85634525 +1 -1.0323039 +1 -0.3344726 +1 I -1.84356816 +1 7.9992547 +1 3.6184485 +1 I -4.31909138 +1 -1.1508655 +1 -5.6703065 +1 I -1.01202885 +1 -8.4758898 +1 0.3074145 +1 I 0.03230550 +1 1.7244815 +1 1.4586687 +1 I -4.48468955 +1 5.0517990 +1 1.7201806 +1 I -4.62197146 +1 -2.8966025 +1 -1.6616835 +1 I -0.89231347 +1 -6.5517245 +1 -3.6342936 +1 I 0.51485418 +1 -0.0111598 +1 -2.2109438 +1 I -1.53105644 +1 4.1012676 +1 4.3931308 +1 I -7.82806013 +1 -2.2551719 +1 -4.1207941 +1 I -1.16457036 +1 -4.5043760 +1 -0.1137206 +1 I 0.44003320 +1 3.7546375 +1 -2.5764366 +1 I -0.56812156 +1 -5.2794634 +1 -6.4929370 +1 I -3.28642707 +1 -4.2469327 +1 6.4487824 +1 I -6.55991180 +1 3.0698743 +1 0.5152167 +1 I -2.42903285 +1 0.9865003 +1 -4.3972349 +1 I 2.09456423 +1 -2.3539424 +1 -4.6107398 +1 I -2.96586450 +1 -2.4888619 +1 2.4546770 +1 I -6.71716773 +1 1.1838506 +1 4.4747972 +1 I -2.93343888 +1 2.7198574 +1 -0.7211074 +1 I -0.85796934 +1 -1.3809015 +1 -7.2805041 +1 I 0.22418079 +1 -3.1401610 +1 4.9325279 +1 I -6.41933236 +1 -0.8869775 +1 0.9530451 +1 Tv 4.21446411 +1 1.6935311 +1 9.7866068 +1 Tv 8.52858872 +1 -6.6257284 +1 -2.4720829 +1 Tv 5.19383395 +1 8.0898502 +1 -3.7179846 +1