The compound described by RbSeBr3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. Rb(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) 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 Se(1)Br6 octahedra. Se(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form SeBr6 octahedra that share corners with six equivalent Se(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Rb(1) and two equivalent Se(1) atoms to form a mixture of corner, face, and edge-sharing BrRb4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Br site, Br(2) is bonded to four equivalent Rb(1) and two equivalent Se(1) atoms to form a mixture of corner, face, and edge-sharing BrRb4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_RbSeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.496
_cell_length_b   5.496
_cell_length_c   5.486
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.721
_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  0.500  0.500  0.997  1.0
  Se  Se1  1  0.000  0.000  0.485  1.0
  Br  Br2  1  0.000  0.500  0.485  1.0
  Br  Br3  1  0.000  0.000  0.985  1.0
  Br  Br4  1  0.500  0.000  0.485  1.0
[/CIF]
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The compound described by RbSeBr3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. Rb(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) 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 Se(1)Br6 octahedra. Se(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form SeBr6 octahedra that share corners with six equivalent Se(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Rb(1) and two equivalent Se(1) atoms to form a mixture of corner, face, and edge-sharing BrRb4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Br site, Br(2) is bonded to four equivalent Rb(1) and two equivalent Se(1) atoms to form a mixture of corner, face, and edge-sharing BrRb4Se2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_RbSeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.496
_cell_length_b   5.496
_cell_length_c   5.486
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   165.721
_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  0.500  0.500  0.997  1.0
  Se  Se1  1  0.000  0.000  0.485  1.0
  Br  Br2  1  0.000  0.500  0.485  1.0
  Br  Br3  1  0.000  0.000  0.985  1.0
  Br  Br4  1  0.500  0.000  0.485  1.0
[/CIF]
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