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7631 Bi2Br4 (Geo)

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  #           Species Formula
  7621 Bi2F4 (Geo)F4Bi2
  7622 Bi2F6F6Bi2
  7623 Bi2F6 (Geo)F6Bi2
  7624 Bi2Cl4Cl4Bi2
  7625 Bi2Cl4 (Geo)Cl4Bi2
  7626 Bi2Cl6Cl6Bi2
  7627 Bi2Cl6 (Geo)Cl6Bi2
  7628 Bi(III)Cl5(2-) (KAMWOK) (Geo)Cl8Bi2
  7629 Bi(III)Cl5(2-) (KAMWOK)Cl8Bi2
  7630 Bi2Br4Br4Bi2
  7631 Bi2Br4 (Geo) Br4Bi2
  7632 Bi2Br6Br6Bi2
  7633 Bi2Br6 (Geo)Br6Bi2
  7634 Bi2I4I4Bi2
  7635 Bi2I4 (Geo)I4Bi2
  7636 Bi2I6I6Bi2
  7637 Bi2I6 (Geo)I6Bi2
  1 Hydrogen, cationH
  2 Hydrogen, atomH
  3 Hydrogen (Geo)H2
  4 HydrogenH2



REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.

  

Bi2Br4
 <Bi-Bi> <Bi-Br> GR=PW91D GWT=0.5
 Bi         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
 Bi         3.07684800 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
 Br         2.88526100 +1   93.0242680 +1    0.0000000 +0    2    1    0       0.0000
 Br         2.69843375 +1   93.8318954 +1  -95.2527886 +1    2    1    3       0.0000
 Br         2.70055446 +1   93.9066137 +1  170.4831688 +1    1    2    3       0.0000
 Br         2.70666284 +1   93.3164987 +1   95.2703760 +1    1    2    5       0.0000