The material described by Rb2CuCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. Rb(1) is bonded in a 9-coordinate geometry to five equivalent Br(1) and four equivalent Cl(1) atoms. Cu(1) is bonded to two equivalent Br(1) and four equivalent Cl(1) atoms to form corner-sharing CuBr2Cl4 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to five equivalent Rb(1) and one Cu(1) atom to form distorted BrRb5Cu octahedra that share corners with five equivalent Br(1)Rb5Cu octahedra, corners with twelve equivalent Cl(1)Rb4Cu2 octahedra, edges with eight equivalent Br(1)Rb5Cu octahedra, and faces with four equivalent Cl(1)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. Cl(1) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form distorted ClRb4Cu2 octahedra that share corners with two equivalent Cl(1)Rb4Cu2 octahedra, corners with twelve equivalent Br(1)Rb5Cu octahedra, edges with two equivalent Cl(1)Rb4Cu2 octahedra, faces with four equivalent Br(1)Rb5Cu octahedra, and faces with four equivalent Cl(1)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the CIF card [CIF]
data_Rb2Cu(BrCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.054
_cell_length_b   9.054
_cell_length_c   7.316
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.352
_symmetry_Int_Tables_number   1
_cell_volume   443.190
_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
  Rb  Rb0  1  0.867  0.133  0.500  1.0
  Rb  Rb1  1  0.367  0.633  0.000  1.0
  Rb  Rb2  1  0.133  0.867  0.500  1.0
  Rb  Rb3  1  0.633  0.367  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Br  Br6  1  0.845  0.155  0.000  1.0
  Br  Br7  1  0.155  0.845  0.000  1.0
  Br  Br8  1  0.345  0.655  0.500  1.0
  Br  Br9  1  0.655  0.345  0.500  1.0
  Cl  Cl10  1  0.781  0.781  0.219  1.0
  Cl  Cl11  1  0.219  0.219  0.781  1.0
  Cl  Cl12  1  0.281  0.281  0.281  1.0
  Cl  Cl13  1  0.719  0.719  0.719  1.0
[/CIF]
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The material described by Rb2CuCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. Rb(1) is bonded in a 9-coordinate geometry to five equivalent Br(1) and four equivalent Cl(1) atoms. Cu(1) is bonded to two equivalent Br(1) and four equivalent Cl(1) atoms to form corner-sharing CuBr2Cl4 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded to five equivalent Rb(1) and one Cu(1) atom to form distorted BrRb5Cu octahedra that share corners with five equivalent Br(1)Rb5Cu octahedra, corners with twelve equivalent Cl(1)Rb4Cu2 octahedra, edges with eight equivalent Br(1)Rb5Cu octahedra, and faces with four equivalent Cl(1)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. Cl(1) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form distorted ClRb4Cu2 octahedra that share corners with two equivalent Cl(1)Rb4Cu2 octahedra, corners with twelve equivalent Br(1)Rb5Cu octahedra, edges with two equivalent Cl(1)Rb4Cu2 octahedra, faces with four equivalent Br(1)Rb5Cu octahedra, and faces with four equivalent Cl(1)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. is represented by the CIF card [CIF]
data_Rb2Cu(BrCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.054
_cell_length_b   9.054
_cell_length_c   7.316
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   132.352
_symmetry_Int_Tables_number   1
_cell_volume   443.190
_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
  Rb  Rb0  1  0.867  0.133  0.500  1.0
  Rb  Rb1  1  0.367  0.633  0.000  1.0
  Rb  Rb2  1  0.133  0.867  0.500  1.0
  Rb  Rb3  1  0.633  0.367  0.000  1.0
  Cu  Cu4  1  0.000  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.500  0.500  1.0
  Br  Br6  1  0.845  0.155  0.000  1.0
  Br  Br7  1  0.155  0.845  0.000  1.0
  Br  Br8  1  0.345  0.655  0.500  1.0
  Br  Br9  1  0.655  0.345  0.500  1.0
  Cl  Cl10  1  0.781  0.781  0.219  1.0
  Cl  Cl11  1  0.219  0.219  0.781  1.0
  Cl  Cl12  1  0.281  0.281  0.281  1.0
  Cl  Cl13  1  0.719  0.719  0.719  1.0
[/CIF]
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