The material structure described by Ba2CrBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ba(1), one Cr(1), and one Bi(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4CrBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.914
_cell_length_b   5.914
_cell_length_c   5.914
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   146.233
_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
  Ba  Ba0  1  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.750  0.750  0.750  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.745  0.255  0.255  1.0
  O  O5  1  0.255  0.745  0.745  1.0
  O  O6  1  0.745  0.255  0.745  1.0
  O  O7  1  0.255  0.745  0.255  1.0
  O  O8  1  0.745  0.745  0.255  1.0
  O  O9  1  0.255  0.255  0.745  1.0
[/CIF]
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The material structure described by Ba2CrBiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Cr(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Cr(1) is bonded to six equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ba(1), one Cr(1), and one Bi(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4CrBi octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.914
_cell_length_b   5.914
_cell_length_c   5.914
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   146.233
_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
  Ba  Ba0  1  0.250  0.250  0.250  1.0
  Ba  Ba1  1  0.750  0.750  0.750  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Bi  Bi3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.745  0.255  0.255  1.0
  O  O5  1  0.255  0.745  0.745  1.0
  O  O6  1  0.745  0.255  0.745  1.0
  O  O7  1  0.255  0.745  0.255  1.0
  O  O8  1  0.745  0.745  0.255  1.0
  O  O9  1  0.255  0.255  0.745  1.0
[/CIF]
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