The crystal structure described by RbCuBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. Rb(1) is bonded to four equivalent Br(1) and eight Br(2,2) atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with eight equivalent Cu(1)Br6 octahedra. Cu(1) is bonded to two equivalent Br(1) and four Br(2,2) atoms to form CuBr6 octahedra that share corners with six equivalent Cu(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second Br site, Br(2) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third Br site, Br(2) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_RbCuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   5.154
_cell_length_c   5.132
_cell_angle_alpha   90.013
_cell_angle_beta   90.058
_cell_angle_gamma   90.024
_symmetry_Int_Tables_number   1
_cell_volume   136.144
_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
  Rb  Rb0  1  0.006  0.990  0.015  1.0
  Cu  Cu1  1  0.505  0.490  0.514  1.0
  Br  Br2  1  0.506  0.491  0.014  1.0
  Br  Br3  1  0.506  0.990  0.513  1.0
  Br  Br4  1  0.006  0.489  0.514  1.0
[/CIF]
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The crystal structure described by RbCuBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. Rb(1) is bonded to four equivalent Br(1) and eight Br(2,2) atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with eight equivalent Cu(1)Br6 octahedra. Cu(1) is bonded to two equivalent Br(1) and four Br(2,2) atoms to form CuBr6 octahedra that share corners with six equivalent Cu(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second Br site, Br(2) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third Br site, Br(2) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge, corner, and face-sharing BrRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_RbCuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.147
_cell_length_b   5.154
_cell_length_c   5.132
_cell_angle_alpha   90.013
_cell_angle_beta   90.058
_cell_angle_gamma   90.024
_symmetry_Int_Tables_number   1
_cell_volume   136.144
_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
  Rb  Rb0  1  0.006  0.990  0.015  1.0
  Cu  Cu1  1  0.505  0.490  0.514  1.0
  Br  Br2  1  0.506  0.491  0.014  1.0
  Br  Br3  1  0.506  0.990  0.513  1.0
  Br  Br4  1  0.006  0.489  0.514  1.0
[/CIF]
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