The crystal structure described by Cs3CdBr5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a distorted q6 geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. Cd(1) is bonded in a tetrahedral geometry to four equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cd(1) atom. In the second Br site, Br(2) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. is represented by the CIF file [CIF]
data_Cs3CdBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.508
_cell_length_b   10.508
_cell_length_c   10.508
_cell_angle_alpha   125.280
_cell_angle_beta   125.280
_cell_angle_gamma   81.075
_symmetry_Int_Tables_number   1
_cell_volume   744.892
_cell_formula_units_Z   2
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  0.157  0.657  0.814  1.0
  Cs  Cs1  1  0.843  0.343  0.186  1.0
  Cs  Cs2  1  0.657  0.843  0.500  1.0
  Cs  Cs3  1  0.343  0.157  0.500  1.0
  Cs  Cs4  1  0.750  0.750  0.000  1.0
  Cs  Cs5  1  0.250  0.250  0.000  1.0
  Cd  Cd6  1  0.250  0.750  0.500  1.0
  Cd  Cd7  1  0.750  0.250  0.500  1.0
  Br  Br8  1  0.801  0.301  0.802  1.0
  Br  Br9  1  0.500  1.000  0.198  1.0
  Br  Br10  1  0.301  0.500  0.500  1.0
  Br  Br11  1  1.000  0.801  0.500  1.0
  Br  Br12  1  0.199  0.699  0.198  1.0
  Br  Br13  1  0.500  0.000  0.802  1.0
  Br  Br14  1  0.699  0.500  0.500  1.0
  Br  Br15  1  0.000  0.199  0.500  1.0
  Br  Br16  1  0.000  0.000  0.000  1.0
  Br  Br17  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Cs3CdBr5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a distorted q6 geometry to two equivalent Br(2) and eight equivalent Br(1) atoms. Cd(1) is bonded in a tetrahedral geometry to four equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(2), three equivalent Cs(1), and one Cd(1) atom. In the second Br site, Br(2) is bonded to two equivalent Cs(2) and four equivalent Cs(1) atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. is represented by the CIF file [CIF]
data_Cs3CdBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.508
_cell_length_b   10.508
_cell_length_c   10.508
_cell_angle_alpha   125.280
_cell_angle_beta   125.280
_cell_angle_gamma   81.075
_symmetry_Int_Tables_number   1
_cell_volume   744.892
_cell_formula_units_Z   2
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  0.157  0.657  0.814  1.0
  Cs  Cs1  1  0.843  0.343  0.186  1.0
  Cs  Cs2  1  0.657  0.843  0.500  1.0
  Cs  Cs3  1  0.343  0.157  0.500  1.0
  Cs  Cs4  1  0.750  0.750  0.000  1.0
  Cs  Cs5  1  0.250  0.250  0.000  1.0
  Cd  Cd6  1  0.250  0.750  0.500  1.0
  Cd  Cd7  1  0.750  0.250  0.500  1.0
  Br  Br8  1  0.801  0.301  0.802  1.0
  Br  Br9  1  0.500  1.000  0.198  1.0
  Br  Br10  1  0.301  0.500  0.500  1.0
  Br  Br11  1  1.000  0.801  0.500  1.0
  Br  Br12  1  0.199  0.699  0.198  1.0
  Br  Br13  1  0.500  0.000  0.802  1.0
  Br  Br14  1  0.699  0.500  0.500  1.0
  Br  Br15  1  0.000  0.199  0.500  1.0
  Br  Br16  1  0.000  0.000  0.000  1.0
  Br  Br17  1  0.500  0.500  0.000  1.0
[/CIF]
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