The material described by CsI2Br crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent I(1), four equivalent I(2), and four equivalent Br(1) atoms. There are two inequivalent I sites. In the first I site, I(2) is bonded to four equivalent Cs(1) and one I(1) atom to form a mixture of corner and edge-sharing ICs4I trigonal bipyramids. In the second I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one I(2), and one Br(1) atom. Br(1) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one I(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsI2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.752
_cell_length_b   9.855
_cell_length_c   10.926
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   727.017
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.250  0.452  0.167  1.0
  Cs  Cs1  1  0.750  0.548  0.833  1.0
  Cs  Cs2  1  0.750  0.952  0.333  1.0
  Cs  Cs3  1  0.250  0.048  0.667  1.0
  I  I4  1  0.250  0.551  0.629  1.0
  I  I5  1  0.750  0.449  0.371  1.0
  I  I6  1  0.750  0.051  0.871  1.0
  I  I7  1  0.250  0.949  0.129  1.0
  I  I8  1  0.250  0.733  0.428  1.0
  I  I9  1  0.750  0.267  0.572  1.0
  I  I10  1  0.750  0.233  0.072  1.0
  I  I11  1  0.250  0.767  0.928  1.0
  Br  Br12  1  0.250  0.370  0.834  1.0
  Br  Br13  1  0.750  0.630  0.166  1.0
  Br  Br14  1  0.750  0.870  0.666  1.0
  Br  Br15  1  0.250  0.130  0.334  1.0
[/CIF]
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The material described by CsI2Br crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent I(1), four equivalent I(2), and four equivalent Br(1) atoms. There are two inequivalent I sites. In the first I site, I(2) is bonded to four equivalent Cs(1) and one I(1) atom to form a mixture of corner and edge-sharing ICs4I trigonal bipyramids. In the second I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one I(2), and one Br(1) atom. Br(1) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one I(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsI2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.752
_cell_length_b   9.855
_cell_length_c   10.926
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   727.017
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.250  0.452  0.167  1.0
  Cs  Cs1  1  0.750  0.548  0.833  1.0
  Cs  Cs2  1  0.750  0.952  0.333  1.0
  Cs  Cs3  1  0.250  0.048  0.667  1.0
  I  I4  1  0.250  0.551  0.629  1.0
  I  I5  1  0.750  0.449  0.371  1.0
  I  I6  1  0.750  0.051  0.871  1.0
  I  I7  1  0.250  0.949  0.129  1.0
  I  I8  1  0.250  0.733  0.428  1.0
  I  I9  1  0.750  0.267  0.572  1.0
  I  I10  1  0.750  0.233  0.072  1.0
  I  I11  1  0.250  0.767  0.928  1.0
  Br  Br12  1  0.250  0.370  0.834  1.0
  Br  Br13  1  0.750  0.630  0.166  1.0
  Br  Br14  1  0.750  0.870  0.666  1.0
  Br  Br15  1  0.250  0.130  0.334  1.0
[/CIF]
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