The crystal structure described by Cs2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted q6 geometry to four equivalent Br(1), one Cl(2), and four equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a distorted q6 geometry to one Br(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. Cu(1) is bonded to one Br(1), one Cl(2), and four equivalent Cl(1) atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. Br(1) is bonded to one Cs(2), four equivalent Cs(1), and one Cu(1) atom to form distorted BrCs5Cu octahedra that share  a cornercorner with one Cl(2)Cs5Cu octahedra, corners with four equivalent Br(1)Cs5Cu octahedra, corners with twelve equivalent Cl(1)Cs4Cu2 octahedra, edges with four equivalent Br(1)Cs5Cu octahedra, edges with four equivalent Cl(2)Cs5Cu octahedra, and faces with four equivalent Cl(1)Cs4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms to form ClCs4Cu2 octahedra that share corners with two equivalent Cl(1)Cs4Cu2 octahedra, corners with six equivalent Br(1)Cs5Cu octahedra, corners with six equivalent Cl(2)Cs5Cu octahedra, edges with two equivalent Cl(1)Cs4Cu2 octahedra, faces with two equivalent Br(1)Cs5Cu octahedra, faces with two equivalent Cl(2)Cs5Cu octahedra, and faces with four equivalent Cl(1)Cs4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-57°. In the second Cl site, Cl(2) is bonded to one Cs(1), four equivalent Cs(2), and one Cu(1) atom to form distorted ClCs5Cu octahedra that share  a cornercorner with one Br(1)Cs5Cu octahedra, corners with four equivalent Cl(2)Cs5Cu octahedra, corners with twelve equivalent Cl(1)Cs4Cu2 octahedra, edges with four equivalent Br(1)Cs5Cu octahedra, edges with four equivalent Cl(2)Cs5Cu octahedra, and faces with four equivalent Cl(1)Cs4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2CuBrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.250
_cell_length_b   9.250
_cell_length_c   9.250
_cell_angle_alpha   147.711
_cell_angle_beta   147.711
_cell_angle_gamma   46.313
_symmetry_Int_Tables_number   1
_cell_volume   225.043
_cell_formula_units_Z   1
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  0.637  0.637  0.000  1.0
  Cs  Cs1  1  0.364  0.364  0.000  1.0
  Cu  Cu2  1  0.997  0.997  0.000  1.0
  Br  Br3  1  0.145  0.145  0.000  1.0
  Cl  Cl4  1  0.499  0.999  0.500  1.0
  Cl  Cl5  1  0.999  0.499  0.500  1.0
  Cl  Cl6  1  0.859  0.859  0.000  1.0
[/CIF]
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The crystal structure described by Cs2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a distorted q6 geometry to four equivalent Br(1), one Cl(2), and four equivalent Cl(1) atoms. In the second Cs site, Cs(2) is bonded in a distorted q6 geometry to one Br(1), four equivalent Cl(1), and four equivalent Cl(2) atoms. Cu(1) is bonded to one Br(1), one Cl(2), and four equivalent Cl(1) atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. Br(1) is bonded to one Cs(2), four equivalent Cs(1), and one Cu(1) atom to form distorted BrCs5Cu octahedra that share  a cornercorner with one Cl(2)Cs5Cu octahedra, corners with four equivalent Br(1)Cs5Cu octahedra, corners with twelve equivalent Cl(1)Cs4Cu2 octahedra, edges with four equivalent Br(1)Cs5Cu octahedra, edges with four equivalent Cl(2)Cs5Cu octahedra, and faces with four equivalent Cl(1)Cs4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Cu(1) atoms to form ClCs4Cu2 octahedra that share corners with two equivalent Cl(1)Cs4Cu2 octahedra, corners with six equivalent Br(1)Cs5Cu octahedra, corners with six equivalent Cl(2)Cs5Cu octahedra, edges with two equivalent Cl(1)Cs4Cu2 octahedra, faces with two equivalent Br(1)Cs5Cu octahedra, faces with two equivalent Cl(2)Cs5Cu octahedra, and faces with four equivalent Cl(1)Cs4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-57°. In the second Cl site, Cl(2) is bonded to one Cs(1), four equivalent Cs(2), and one Cu(1) atom to form distorted ClCs5Cu octahedra that share  a cornercorner with one Br(1)Cs5Cu octahedra, corners with four equivalent Cl(2)Cs5Cu octahedra, corners with twelve equivalent Cl(1)Cs4Cu2 octahedra, edges with four equivalent Br(1)Cs5Cu octahedra, edges with four equivalent Cl(2)Cs5Cu octahedra, and faces with four equivalent Cl(1)Cs4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2CuBrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.250
_cell_length_b   9.250
_cell_length_c   9.250
_cell_angle_alpha   147.711
_cell_angle_beta   147.711
_cell_angle_gamma   46.313
_symmetry_Int_Tables_number   1
_cell_volume   225.043
_cell_formula_units_Z   1
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  0.637  0.637  0.000  1.0
  Cs  Cs1  1  0.364  0.364  0.000  1.0
  Cu  Cu2  1  0.997  0.997  0.000  1.0
  Br  Br3  1  0.145  0.145  0.000  1.0
  Cl  Cl4  1  0.499  0.999  0.500  1.0
  Cl  Cl5  1  0.999  0.499  0.500  1.0
  Cl  Cl6  1  0.859  0.859  0.000  1.0
[/CIF]
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