The compound described by CsCu2Br3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. Cu(1) is bonded to two equivalent Br(1) and two equivalent Br(2) atoms to form a mixture of corner and edge-sharing CuBr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1) and four equivalent Cu(1) atoms. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCu2Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.537
_cell_length_b   8.101
_cell_length_c   8.101
_cell_angle_alpha   102.594
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.593
_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  0.250  0.321  0.679  1.0
  Cs  Cs1  1  0.750  0.679  0.321  1.0
  Cu  Cu2  1  0.000  0.150  0.150  1.0
  Cu  Cu3  1  0.500  0.850  0.850  1.0
  Cu  Cu4  1  0.000  0.850  0.850  1.0
  Cu  Cu5  1  0.500  0.150  0.150  1.0
  Br  Br6  1  0.250  0.882  0.118  1.0
  Br  Br7  1  0.750  0.118  0.882  1.0
  Br  Br8  1  0.250  0.399  0.160  1.0
  Br  Br9  1  0.750  0.601  0.840  1.0
  Br  Br10  1  0.750  0.160  0.399  1.0
  Br  Br11  1  0.250  0.840  0.601  1.0
[/CIF]
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The compound described by CsCu2Br3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent Br(1) and six equivalent Br(2) atoms. Cu(1) is bonded to two equivalent Br(1) and two equivalent Br(2) atoms to form a mixture of corner and edge-sharing CuBr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1) and four equivalent Cu(1) atoms. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCu2Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.537
_cell_length_b   8.101
_cell_length_c   8.101
_cell_angle_alpha   102.594
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   354.593
_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  0.250  0.321  0.679  1.0
  Cs  Cs1  1  0.750  0.679  0.321  1.0
  Cu  Cu2  1  0.000  0.150  0.150  1.0
  Cu  Cu3  1  0.500  0.850  0.850  1.0
  Cu  Cu4  1  0.000  0.850  0.850  1.0
  Cu  Cu5  1  0.500  0.150  0.150  1.0
  Br  Br6  1  0.250  0.882  0.118  1.0
  Br  Br7  1  0.750  0.118  0.882  1.0
  Br  Br8  1  0.250  0.399  0.160  1.0
  Br  Br9  1  0.750  0.601  0.840  1.0
  Br  Br10  1  0.750  0.160  0.399  1.0
  Br  Br11  1  0.250  0.840  0.601  1.0
[/CIF]
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