Time stamp: Thu Mar 11 08:55:57 2021
Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
2313 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
(Previous) Thallium(i) nitrate (TlNO3)
(Back) Elements:
Tl 1
Br 2
(Z = 8)
(Periodic Table)
(Next) Thallium(i) tetrachlorothallate(iii) (Tl2Cl4) (ICSD 4031)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 10.45 10.35 8.02 90.00 90.00 90.00 867.42 5.577 -24.2 calc'd using PM7
PM7: 9.31 9.10 8.53 89.36 88.69 78.67 709.36 6.820 -30.8 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 13.34 7.93 9.84 89.67 102.74 92.30 1014.12 4.771 -73.0 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 03:59:44 |
Feb 25 2021 @ 02:55:58
ARC file |
Feb 27 2021 @ 13:22:08 |
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
Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
Tl 0.24047933 +1 -0.1719997 +1 -0.5987296 +1
Tl -3.73539884 +1 -1.9526329 +1 1.1904402 +1
Tl -5.20724931 +1 -3.2226581 +1 -3.9560324 +1
Tl -1.25157623 +1 -1.4569217 +1 -5.7645870 +1
Tl -2.92974765 +1 1.7765460 +1 -2.7827035 +1
Tl 1.57407946 +1 2.9224291 +1 -3.3138380 +1
Tl -2.04973512 +1 -5.1918303 +1 -1.8006292 +1
Tl 2.28188450 +1 -4.5739602 +1 -2.6560121 +1
Br -0.78254488 +1 0.5177615 +1 -3.5203082 +1
Br -0.13428096 +1 2.8948957 +1 -1.3711437 +1
Br 3.27653084 +1 4.7964470 +1 -2.8554420 +1
Br -4.85501583 +1 0.6573807 +1 -4.0766123 +1
Br -4.19643544 +1 -3.9426800 +1 -1.0478516 +1
Br 3.98355022 +1 -4.5404109 +1 -4.6040485 +1
Br 0.57865828 +1 -6.4459668 +1 -3.1176204 +1
Br -0.14204649 +1 -4.0731194 +1 -0.4866268 +1
Br -2.81776690 +1 4.1514558 +1 -3.7693670 +1
Br 0.41849922 +1 3.6305992 +1 -5.5011146 +1
Br 2.71631212 +1 0.6824309 +1 -2.7396128 +1
Br -2.92557581 +1 1.0744686 +1 -0.2993500 +1
Br -2.16216795 +1 -7.5621373 +1 -0.8040025 +1
Br 3.42285880 +1 -5.2998785 +1 -0.4696741 +1
Br 1.13220990 +1 -2.3339880 +1 -3.2040961 +1
Br -2.04762558 +1 -4.4829545 +1 -4.2804325 +1
Tv 1.53509984 +1 6.7083853 +1 6.2769829 +1
Tv 8.82194497 +1 1.7659065 +1 -1.3911525 +1
Tv 2.18335557 +1 -5.7569026 +1 5.9092646 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216) (PM6-D3H4)
Tl 1.03337244 +1 2.7552584 +1 0.7259124 +1
Tl -2.98397201 +1 -3.5443149 +1 1.2345778 +1
Tl -5.43541673 +1 -5.7643876 +1 -5.5282340 +1
Tl -1.29313985 +1 0.8684928 +1 -5.9867056 +1
Tl -2.25047611 +1 2.8497361 +1 -2.3572868 +1
Tl 1.53968679 +1 3.2398071 +1 -3.4777121 +1
Tl -2.12705842 +1 -5.8510717 +1 -2.1419619 +1
Tl 1.73636695 +1 -5.6052284 +1 -3.0608852 +1
Br -1.37359274 +1 -1.7161820 +1 -2.9316401 +1
Br -0.43989216 +1 7.2582535 +1 -0.1141189 +1
Br 1.93773864 +1 7.3763242 +1 -4.0787681 +1
Br -4.90145752 +1 0.0116081 +1 -4.6762164 +1
Br -3.95591258 +1 -1.8375695 +1 -2.3601832 +1
Br 3.88929802 +1 -9.1341434 +1 -5.6834058 +1
Br 0.30472018 +1 -9.4915417 +1 -0.8109746 +1
Br 0.62997586 +1 -2.6752862 +1 0.2117602 +1
Br -2.50231718 +1 5.7102040 +1 -2.4679688 +1
Br -1.55532183 +1 6.3290062 +1 -5.3172576 +1
Br 1.68421462 +1 0.6375379 +1 -1.6649269 +1
Br -1.89821918 +1 2.4662683 +1 0.8943822 +1
Br -1.73011227 +1 -8.8665677 +1 -1.9680457 +1
Br 4.97330551 +1 -8.4415839 +1 -0.1212523 +1
Br 1.17965247 +1 -1.5334587 +1 -3.6203657 +1
Br -2.44759099 +1 -5.5534717 +1 -5.1796203 +1
Tv 0.02701021 +1 11.7279965 +1 6.3500736 +1
Tv 7.66874374 +1 0.6577469 +1 -1.9148002 +1
Tv 2.38333776 +1 -6.3359051 +1 7.1370451 +1