The material structure described by Rb2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to four equivalent Br(1), one Cl(1), and four equivalent Cl(2) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate 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(1), and four equivalent Cl(2) atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. Br(1) is bonded to one Rb(2), four equivalent Rb(1), and one Cu(1) atom to form distorted BrRb5Cu octahedra that share  a cornercorner with one Cl(1)Rb5Cu octahedra, corners with four equivalent Br(1)Rb5Cu octahedra, corners with twelve equivalent Cl(2)Rb4Cu2 octahedra, edges with four equivalent Br(1)Rb5Cu octahedra, edges with four equivalent Cl(1)Rb5Cu octahedra, and faces with four equivalent Cl(2)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Rb(1), four equivalent Rb(2), and one Cu(1) atom to form distorted ClRb5Cu octahedra that share  a cornercorner with one Br(1)Rb5Cu octahedra, corners with four equivalent Cl(1)Rb5Cu octahedra, corners with twelve equivalent Cl(2)Rb4Cu2 octahedra, edges with four equivalent Br(1)Rb5Cu octahedra, edges with four equivalent Cl(1)Rb5Cu octahedra, and faces with four equivalent Cl(2)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second Cl site, Cl(2) is bonded to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Cu(1) atoms to form distorted ClRb4Cu2 octahedra that share corners with two equivalent Cl(2)Rb4Cu2 octahedra, corners with six equivalent Br(1)Rb5Cu octahedra, corners with six equivalent Cl(1)Rb5Cu octahedra, edges with two equivalent Cl(2)Rb4Cu2 octahedra, faces with two equivalent Br(1)Rb5Cu octahedra, faces with two equivalent Cl(1)Rb5Cu octahedra, and faces with four equivalent Cl(2)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2CuBrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.893
_cell_length_b   8.893
_cell_length_c   7.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.530
_symmetry_Int_Tables_number   1
_cell_volume   432.515
_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  0.863  0.137  0.500  1.0
  Rb  Rb1  1  0.363  0.637  0.000  1.0
  Rb  Rb2  1  0.134  0.866  0.500  1.0
  Rb  Rb3  1  0.634  0.366  0.000  1.0
  Cu  Cu4  1  0.504  0.496  0.500  1.0
  Cu  Cu5  1  0.004  0.996  0.000  1.0
  Br  Br6  1  0.347  0.653  0.500  1.0
  Br  Br7  1  0.847  0.153  0.000  1.0
  Cl  Cl8  1  0.649  0.351  0.500  1.0
  Cl  Cl9  1  0.149  0.851  0.000  1.0
  Cl  Cl10  1  0.282  0.279  0.281  1.0
  Cl  Cl11  1  0.721  0.718  0.719  1.0
  Cl  Cl12  1  0.221  0.218  0.781  1.0
  Cl  Cl13  1  0.782  0.779  0.219  1.0
[/CIF]
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The material structure described by Rb2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to four equivalent Br(1), one Cl(1), and four equivalent Cl(2) atoms. In the second Rb site, Rb(2) is bonded in a 9-coordinate 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(1), and four equivalent Cl(2) atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. Br(1) is bonded to one Rb(2), four equivalent Rb(1), and one Cu(1) atom to form distorted BrRb5Cu octahedra that share  a cornercorner with one Cl(1)Rb5Cu octahedra, corners with four equivalent Br(1)Rb5Cu octahedra, corners with twelve equivalent Cl(2)Rb4Cu2 octahedra, edges with four equivalent Br(1)Rb5Cu octahedra, edges with four equivalent Cl(1)Rb5Cu octahedra, and faces with four equivalent Cl(2)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Rb(1), four equivalent Rb(2), and one Cu(1) atom to form distorted ClRb5Cu octahedra that share  a cornercorner with one Br(1)Rb5Cu octahedra, corners with four equivalent Cl(1)Rb5Cu octahedra, corners with twelve equivalent Cl(2)Rb4Cu2 octahedra, edges with four equivalent Br(1)Rb5Cu octahedra, edges with four equivalent Cl(1)Rb5Cu octahedra, and faces with four equivalent Cl(2)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second Cl site, Cl(2) is bonded to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Cu(1) atoms to form distorted ClRb4Cu2 octahedra that share corners with two equivalent Cl(2)Rb4Cu2 octahedra, corners with six equivalent Br(1)Rb5Cu octahedra, corners with six equivalent Cl(1)Rb5Cu octahedra, edges with two equivalent Cl(2)Rb4Cu2 octahedra, faces with two equivalent Br(1)Rb5Cu octahedra, faces with two equivalent Cl(1)Rb5Cu octahedra, and faces with four equivalent Cl(2)Rb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb2CuBrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.893
_cell_length_b   8.893
_cell_length_c   7.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.530
_symmetry_Int_Tables_number   1
_cell_volume   432.515
_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  0.863  0.137  0.500  1.0
  Rb  Rb1  1  0.363  0.637  0.000  1.0
  Rb  Rb2  1  0.134  0.866  0.500  1.0
  Rb  Rb3  1  0.634  0.366  0.000  1.0
  Cu  Cu4  1  0.504  0.496  0.500  1.0
  Cu  Cu5  1  0.004  0.996  0.000  1.0
  Br  Br6  1  0.347  0.653  0.500  1.0
  Br  Br7  1  0.847  0.153  0.000  1.0
  Cl  Cl8  1  0.649  0.351  0.500  1.0
  Cl  Cl9  1  0.149  0.851  0.000  1.0
  Cl  Cl10  1  0.282  0.279  0.281  1.0
  Cl  Cl11  1  0.721  0.718  0.719  1.0
  Cl  Cl12  1  0.221  0.218  0.781  1.0
  Cl  Cl13  1  0.782  0.779  0.219  1.0
[/CIF]
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