2227 Thallium (Tl) (ICSD 52525) hcp
(Previous) Di-iodo(ethylenediamine) mercury(ii) iodo(ethylenediamine) mercury(ii) tri-iodo-mercury(ii) (ENTIHG)
(Back) Elements:
Tl 1
(Z = 36)
(Periodic Table)
(Next) Thallium(i) nitrate (TlNO3)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 5.48 3.44 3.44 120.00 90.00 90.00 56.22 12.072 107.8 calc'd using PM7
PM7: 6.06 3.83 3.66 133.21 88.28 90.34 61.78 10.987 -0.7 calc'd using PM7 (ref: 0.0)
PM6: 7.07 4.17 4.17 119.97 89.78 90.17 106.72 6.360 -89.2 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:
RELSCF=10 MERS=(2,3,3) GNORM=4
Thallium (Tl) (ICSD 52525) hcp
h=0 hr=element
Tl 0.59241774 +1 0.32934912 +1 -1.02847251 +1
Tl -1.54194819 +1 1.05470715 +1 0.80699963 +1
Tl 4.65057876 +1 1.27943138 +1 1.13704054 +1
Tl 1.00827926 +1 3.02562747 +1 1.03800397 +1
Tl -2.58937444 +1 2.45516797 +1 -1.70463750 +1
Tl -5.21267388 +1 2.87792732 +1 -0.10800337 +1
Tl 1.77480887 +1 5.74353484 +1 -2.45719116 +1
Tl -0.10192142 +1 5.19257715 +1 -0.28791356 +1
Tl -4.80946623 +1 4.45776492 +1 -3.44049955 +1
Tl -7.59027518 +1 6.34151524 +1 -2.53533314 +1
Tl 1.23329691 +1 8.31777403 +1 -4.15321341 +1
Tl -2.58713306 +1 7.17139509 +1 -0.52281408 +1
Tl 0.69047630 +1 -2.65020823 +1 -2.06112213 +1
Tl -1.29621541 +1 -6.21738820 +1 -1.20964093 +1
Tl 5.63346368 +1 0.59424459 +1 -1.42868773 +1
Tl 3.33437922 +1 -1.06996060 +1 -0.96398385 +1
Tl -0.00136975 +1 0.04459082 +1 -4.20000613 +1
Tl -2.39178656 +1 -0.92896611 +1 -1.54119960 +1
Tl 6.44799163 +1 3.21042704 +1 -1.18735068 +1
Tl 0.57474458 +1 2.80446589 +1 -2.37070085 +1
Tl -2.43687657 +1 2.09654320 +1 -4.76279607 +1
Tl -5.28089922 +1 0.12910094 +1 -2.68290339 +1
Tl 2.71462546 +1 6.42371034 +1 -5.88323333 +1
Tl -1.57794581 +1 5.17126844 +1 -2.79502846 +1
Tl 3.56141379 +1 -4.05960811 +1 -2.86447657 +1
Tl 1.63047518 +1 -7.85035744 +1 -1.41540282 +1
Tl 8.86632005 +1 -2.49217105 +1 -3.75104085 +1
Tl 6.17296479 +1 -2.32547204 +1 -1.38608982 +1
Tl 0.82463064 +1 -2.69860442 +1 -4.98784403 +1
Tl -1.87778158 +1 -3.45183119 +1 -3.85843663 +1
Tl 6.28977355 +1 -0.27498038 +1 -4.28031356 +1
Tl 3.79516424 +1 1.75541031 +1 -3.18064970 +1
Tl 1.17600894 +1 -0.53185720 +1 -7.03320046 +1
Tl -2.82164605 +1 -0.72142109 +1 -4.27288382 +1
Tl 4.94159818 +1 4.37378938 +1 -5.81002585 +1
Tl 1.91989484 +1 3.81806446 +1 -5.20533574 +1
Tv 9.86883726 +1 6.95882449 +1 -1.08072605 +1
Tv -6.41145362 +1 8.22719966 +1 -4.80585873 +1
Tv 5.82984313 +1 -8.33280469 +1 -4.10042804 +1
Optimized PM6 data set:
PM6 MERS=(2,3,3) GNORM=4
Thallium (Tl) (ICSD 52525) hcp
Tl -0.22297702 +1 -0.27382329 +1 0.59346438 +1
Tl -3.74606931 +1 -1.37688083 +1 2.71089436 +1
Tl 5.52047454 +1 3.95449760 +1 0.51076628 +1
Tl 1.96516059 +1 2.79830963 +1 2.60345833 +1
Tl -2.35438360 +1 2.59433581 +1 -1.49390178 +1
Tl -5.90010776 +1 1.51756849 +1 0.54864514 +1
Tl 3.35760353 +1 6.80927554 +1 -1.61431095 +1
Tl -0.20518980 +1 5.69963204 +1 0.50136964 +1
Tl -4.52483986 +1 5.49491492 +1 -3.64935063 +1
Tl -8.02657029 +1 4.38643254 +1 -1.55349493 +1
Tl 1.19253806 +1 9.68957813 +1 -3.73281500 +1
Tl -2.37373024 +1 8.57110639 +1 -1.58835167 +1
Tl 1.95630386 +1 -3.19652122 +1 -1.49323860 +1
Tl -1.62250644 +1 -4.31079219 +1 0.63314651 +1
Tl 7.67349485 +1 0.99156770 +1 -1.57965433 +1
Tl 4.14199195 +1 -0.09843084 +1 0.57354058 +1
Tl -0.19970554 +1 -0.31413788 +1 -3.58899062 +1
Tl -3.77350077 +1 -1.42560294 +1 -1.46834215 +1
Tl 5.50038879 +1 3.88428845 +1 -3.69622021 +1
Tl 1.96165875 +1 2.79374883 +1 -1.57332382 +1
Tl -2.37296145 +1 2.55929256 +1 -5.71598466 +1
Tl -5.91452144 +1 1.45486508 +1 -3.58280528 +1
Tl 3.36293318 +1 6.76159113 +1 -5.83053878 +1
Tl -0.25761730 +1 5.63508501 +1 -3.64635402 +1
Tl 4.11739264 +1 -6.10819612 +1 -3.53345190 +1
Tl 0.54259439 +1 -7.20030198 +1 -1.44333575 +1
Tl 9.78871191 +1 -1.93373793 +1 -3.63067285 +1
Tl 6.24759408 +1 -3.01935617 +1 -1.46167522 +1
Tl 1.97676191 +1 -3.23482483 +1 -5.63188289 +1
Tl -1.64066640 +1 -4.36002779 +1 -3.56981255 +1
Tl 7.60408386 +1 0.93527321 +1 -5.73314522 +1
Tl 4.09690274 +1 -0.14631488 +1 -3.59875383 +1
Tl -0.21085240 +1 -0.34260322 +1 -7.76709315 +1
Tl -3.73155847 +1 -1.46610314 +1 -5.65274909 +1
Tl 5.45148925 +1 3.84404073 +1 -7.86886789 +1
Tl 1.90211613 +1 2.72877973 +1 -5.71033349 +1
Tv 11.40258040 +1 8.37491816 +1 -0.15568655 +1
Tv -6.47515239 +1 8.63580539 +1 -6.33617092 +1
Tv 6.42902328 +1 -8.78585858 +1 -6.18795714 +1