The material structure described by CsMgBiO3 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to two equivalent Mg(1) and four equivalent O(2) atoms to form distorted CsMg2O4 octahedra that share corners with six equivalent Cs(1)Mg2O4 octahedra, corners with eight equivalent Bi(1)O6 octahedra, and edges with four equivalent Cs(1)Mg2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent Cs(1) and four equivalent O(1) atoms. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and corners with eight equivalent Cs(1)Mg2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded to four equivalent Cs(1) and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OCs4Bi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CsMgBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.644
_cell_length_b   4.515
_cell_length_c   4.515
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.021
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Bi  Bi2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by CsMgBiO3 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded to two equivalent Mg(1) and four equivalent O(2) atoms to form distorted CsMg2O4 octahedra that share corners with six equivalent Cs(1)Mg2O4 octahedra, corners with eight equivalent Bi(1)O6 octahedra, and edges with four equivalent Cs(1)Mg2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent Cs(1) and four equivalent O(1) atoms. Bi(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and corners with eight equivalent Cs(1)Mg2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded to four equivalent Cs(1) and two equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OCs4Bi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_CsMgBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.644
_cell_length_b   4.515
_cell_length_c   4.515
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   115.021
_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
  Cs  Cs0  1  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.000  1.0
  Bi  Bi2  1  0.500  0.500  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.500  1.0
[/CIF]
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