The material structure described by RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. Rb(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form distorted 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 Ca(1)Br6 octahedra. Ca(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form CaBr6 octahedra that share corners with six equivalent Ca(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_RbCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   5.743
_cell_length_c   5.740
_cell_angle_alpha   89.938
_cell_angle_beta   89.938
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   189.335
_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  0.002  0.002  0.998  1.0
  Ca  Ca1  1  0.505  0.505  0.483  1.0
  Br  Br2  1  0.504  0.002  0.486  1.0
  Br  Br3  1  0.492  0.492  0.984  1.0
  Br  Br4  1  0.002  0.504  0.486  1.0
[/CIF]
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The material structure described by RbCaBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Cm space group. Rb(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form distorted 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 Ca(1)Br6 octahedra. Ca(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form CaBr6 octahedra that share corners with six equivalent Ca(1)Br6 octahedra and faces with eight equivalent Rb(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to four equivalent Rb(1) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_RbCaBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.743
_cell_length_b   5.743
_cell_length_c   5.740
_cell_angle_alpha   89.938
_cell_angle_beta   89.938
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   189.335
_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  0.002  0.002  0.998  1.0
  Ca  Ca1  1  0.505  0.505  0.483  1.0
  Br  Br2  1  0.504  0.002  0.486  1.0
  Br  Br3  1  0.492  0.492  0.984  1.0
  Br  Br4  1  0.002  0.504  0.486  1.0
[/CIF]
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