2125 Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
(Previous) Iridium(iii) triiodide (IrI3) (ICSD 541775)
(Back) Elements:
Ir 1
Cs 2
Cl 6
(Z = 4)
(Periodic Table)
(Next) tris(mu-2-Iodo)-bis(h5-pentamethylcyclopentadienyl)-di-iridium hexafluorophosphate (GUSJEJ)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 10.21 10.21 10.21 90.00 90.00 90.00 1064.93 4.184 -288.7 calc'd using PM7
PM7: 11.44 11.44 11.44 90.07 89.96 89.97 1496.97 2.976 -220.0 calc'd using PM7
PM6: 9.89 9.94 9.92 90.02 90.00 90.00 975.61 4.567 -237.6 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 UHF MS=-2 OPEN(8,12)
Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
Ir 0.30741873 +1 0.18475539 +1 0.13483903 +1
Ir -7.70479516 +1 0.22174812 +1 0.15749397 +1
Ir -3.67285756 +1 -6.77409699 +1 0.16541585 +1
Ir -3.67519745 +1 -2.10647411 +1 -6.38382667 +1
Cs 4.42176501 +1 2.55352471 +1 1.80695955 +1
Cs -3.69012421 +1 -2.12235486 +1 -1.47750329 +1
Cs -3.67528622 +1 2.56728721 +1 1.81565465 +1
Cs 4.41606206 +1 -2.11088288 +1 -1.48450057 +1
Cs 0.37050001 +1 -4.44921210 +1 1.81986356 +1
Cs 0.37309759 +1 4.89290912 +1 -1.49094245 +1
Cs 0.38203388 +1 0.22289938 +1 -4.78947583 +1
Cs 0.38764498 +1 0.22811054 +1 5.11083223 +1
Cl 0.32517702 +1 2.05311947 +1 1.46172973 +1
Cl 0.30380288 +1 -1.68348207 +1 -1.19013834 +1
Cl 1.93769160 +1 1.13147457 +1 -1.16685062 +1
Cl -1.32230352 +1 -0.75761897 +1 1.44241894 +1
Cl 1.93177890 +1 -0.73392311 +1 1.46509641 +1
Cl -1.31267542 +1 1.11046261 +1 -1.19388904 +1
Cl -7.69813343 +1 2.09432689 +1 1.47982151 +1
Cl -7.71742542 +1 -1.65035337 +1 -1.16285658 +1
Cl -6.08057208 +1 1.16165960 +1 -1.15639418 +1
Cl -9.33418447 +1 -0.70923306 +1 1.47364143 +1
Cl -6.08778494 +1 -0.70758893 +1 1.48654252 +1
Cl -9.32597519 +1 1.15678793 +1 -1.16640616 +1
Cl -3.64452107 +1 -4.89534250 +1 1.47612088 +1
Cl -3.70084780 +1 -8.65970277 +1 -1.13555191 +1
Cl -2.04182006 +1 -5.86090933 +1 -1.15801780 +1
Cl -5.29928375 +1 -7.69643827 +1 1.48941120 +1
Cl -2.04581233 +1 -7.70401537 +1 1.48475724 +1
Cl -5.30192550 +1 -5.84870095 +1 -1.15221490 +1
Cl -3.68039278 +1 -0.23862339 +1 -5.05916453 +1
Cl -3.67115148 +1 -3.96855363 +1 -7.71948559 +1
Cl -2.04631391 +1 -1.18797148 +1 -7.70900897 +1
Cl -5.30591716 +1 -3.02866481 +1 -5.06587420 +1
Cl -2.05269418 +1 -3.05601159 +1 -5.07696853 +1
Cl -5.29413374 +1 -1.15957358 +1 -7.70221584 +1
Tv 8.09104112 +1 4.66022698 +1 -6.61216963 +1
Tv 8.09279960 +1 -4.67512534 +1 6.59716551 +1
Tv 0.01001936 +1 9.34869459 +1 6.58850176 +1
Optimized PM6 data set:
PM6 MERS=(1,1,1) GNORM=4 UHF MS=-2 OPEN(8,12)
Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
Ir -0.06870839 +1 -0.05052170 +1 -0.02651992 +1
Ir -7.11104703 +1 -0.03302658 +1 -0.03759543 +1
Ir -3.57740572 +1 -6.14454834 +1 -0.03046451 +1
Ir -3.61225759 +1 -2.08625982 +1 -5.81027029 +1
Cs 3.40601007 +1 1.95601614 +1 1.40417467 +1
Cs -3.58346732 +1 -2.07484705 +1 -1.47532696 +1
Cs -3.58452953 +1 1.96753228 +1 1.38825561 +1
Cs 3.40424433 +1 -2.09155515 +1 -1.46058373 +1
Cs -0.07959728 +1 -4.10314642 +1 1.38504621 +1
Cs -0.10109056 +1 3.98188915 +1 -1.46504525 +1
Cs -0.09767013 +1 -0.06233854 +1 -4.31385870 +1
Cs -0.08487598 +1 -0.05159152 +1 4.24244547 +1
Cl -0.08703934 +1 1.85432447 +1 1.31132212 +1
Cl -0.09757713 +1 -1.94196579 +1 -1.37188589 +1
Cl 1.60831693 +1 0.92201418 +1 -1.41735727 +1
Cl -1.76337643 +1 -1.02828662 +1 1.32691020 +1
Cl 1.59113875 +1 -1.02632883 +1 1.33358057 +1
Cl -1.74063845 +1 0.88644387 +1 -1.38120762 +1
Cl -7.09762990 +1 1.86724037 +1 1.29107306 +1
Cl -7.09687651 +1 -1.91882605 +1 -1.36810765 +1
Cl -5.55243372 +1 0.84557400 +1 -1.31993389 +1
Cl -8.67057681 +1 -0.95683724 +1 1.21723548 +1
Cl -5.55622796 +1 -0.94485709 +1 1.20179512 +1
Cl -8.64638030 +1 0.84641868 +1 -1.32148303 +1
Cl -3.59170961 +1 -4.32807864 +1 1.21959449 +1
Cl -3.58143870 +1 -7.93440216 +1 -1.32029749 +1
Cl -2.05233905 +1 -5.23922012 +1 -1.30112747 +1
Cl -5.14335383 +1 -7.01823183 +1 1.20983715 +1
Cl -1.92621983 +1 -7.08692544 +1 1.30299986 +1
Cl -5.20458122 +1 -5.18084750 +1 -1.35852483 +1
Cl -3.59587057 +1 -0.30045116 +1 -4.50040563 +1
Cl -3.60030788 +1 -3.92300111 +1 -7.06486806 +1
Cl -2.02220637 +1 -1.16949471 +1 -7.05596017 +1
Cl -5.15551165 +1 -2.98531955 +1 -4.49673247 +1
Cl -1.97141448 +1 -3.01528665 +1 -4.43443443 +1
Cl -5.27993296 +1 -1.10770462 +1 -7.15126547 +1
Tv 6.99703175 +1 4.03577522 +1 -5.70582051 +1
Tv 7.02708219 +1 -4.06101070 +1 5.74528774 +1
Tv -0.00462927 +1 8.10195111 +1 5.72545614 +1