2240 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
(Previous) Thallium(i) bromide (TlBr) (ICSD 541941)
(Back) Elements:
Tl 1
Br 2
(Z = 8)
(Periodic Table)
(Next) bis(15-Crown-5)-rubidium tetrabromo-thallium (HEWNAY)
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 -1.2 calc'd using PM7
PM7: 9.31 9.10 8.53 89.36 88.70 78.68 708.78 6.826 -30.8 calc'd using PM7
PM6: 13.31 7.91 9.86 89.61 102.68 92.04 1011.46 4.783 -69.5 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=(1,1,1) GNORM=4
Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
Tl 0.23847804 +1 -0.17401165 +1 -0.59670606 +1
Tl -3.73741813 +1 -1.95261680 +1 1.19246199 +1
Tl -5.20725322 +1 -3.22062940 +1 -3.95804999 +1
Tl -1.25156658 +1 -1.45692175 +1 -5.76658712 +1
Tl -2.92769776 +1 1.77448711 +1 -2.78265988 +1
Tl 1.57203028 +1 2.92443045 +1 -3.31176003 +1
Tl -2.05174650 +1 -5.18971580 +1 -1.79868749 +1
Tl 2.28188818 +1 -4.57593887 +1 -2.65799080 +1
Br -0.78252113 +1 0.51567489 +1 -3.52030312 +1
Br -0.13631064 +1 2.89286136 +1 -1.36914566 +1
Br 3.27659382 +1 4.79442610 +1 -2.85341658 +1
Br -4.85306342 +1 0.65934548 +1 -4.07462338 +1
Br -4.19645557 +1 -3.94062266 +1 -1.04784057 +1
Br 3.98560896 +1 -4.54039111 +1 -4.60407986 +1
Br 0.57864760 +1 -6.44596987 +1 -3.11965341 +1
Br -0.14206334 +1 -4.07309915 +1 -0.48867240 +1
Br -2.81776405 +1 4.14946408 +1 -3.76733650 +1
Br 0.41851193 +1 3.62854922 +1 -5.50116068 +1
Br 2.71431083 +1 0.68442715 +1 -2.73960621 +1
Br -2.92760728 +1 1.07649821 +1 -0.29934064 +1
Br -2.16418199 +1 -7.56012825 +1 -0.80602473 +1
Br 3.42484055 +1 -5.29783243 +1 -0.46970602 +1
Br 1.13424475 +1 -2.33403253 +1 -3.20408390 +1
Br -2.04560764 +1 -4.48497555 +1 -4.28042253 +1
Tv 1.53504160 +1 6.70845210 +1 6.27498712 +1
Tv 8.82212269 +1 1.76373494 +1 -1.39103487 +1
Tv 2.18017759 +1 -5.75351041 +1 5.90548015 +1
Optimized PM6 data set:
PM6 MERS=(1,1,1) GNORM=4
Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)
Tl 1.03749605 +1 2.76523686 +1 0.74682268 +1
Tl -2.91326839 +1 -3.44449082 +1 1.27174093 +1
Tl -5.44075025 +1 -5.75592937 +1 -5.53559986 +1
Tl -1.34898405 +1 0.78187620 +1 -5.94943625 +1
Tl -2.23139232 +1 2.84229407 +1 -2.35098480 +1
Tl 1.54765509 +1 3.22921200 +1 -3.44892549 +1
Tl -2.11492568 +1 -5.82117770 +1 -2.11227947 +1
Tl 1.73827634 +1 -5.56821590 +1 -3.03637291 +1
Br -1.38574401 +1 -1.75918326 +1 -2.98867620 +1
Br -0.47148481 +1 7.25350192 +1 -0.13558042 +1
Br 1.94576731 +1 7.38051517 +1 -4.06199784 +1
Br -4.95430972 +1 0.03802503 +1 -4.76422337 +1
Br -3.95964332 +1 -1.87930513 +1 -2.43570562 +1
Br 3.87242878 +1 -9.09606190 +1 -5.66804082 +1
Br 0.30023101 +1 -9.49492953 +1 -0.82968209 +1
Br 0.71858448 +1 -2.71234738 +1 0.26029179 +1
Br -2.54224287 +1 5.69976667 +1 -2.53085615 +1
Br -1.51307082 +1 6.31349121 +1 -5.38616571 +1
Br 1.72985708 +1 0.61729533 +1 -1.67857194 +1
Br -1.88742793 +1 2.43826111 +1 0.89441890 +1
Br -1.73553931 +1 -8.84439956 +1 -1.98308854 +1
Br 4.92770166 +1 -8.41666356 +1 -0.11523730 +1
Br 1.17431954 +1 -1.57459466 +1 -3.67107696 +1
Br -2.45685996 +1 -5.51125836 +1 -5.14490302 +1
Tv 0.04047337 +1 11.69604920 +1 6.34842314 +1
Tv 7.65116351 +1 0.67876094 +1 -1.88848425 +1
Tv 2.39678380 +1 -6.34797548 +1 7.14688773 +1