The crystal structure described by BaMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent Mo(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(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) and two equivalent Mo(1) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_BaMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.048
_cell_length_b   4.048
_cell_length_c   4.048
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   66.351
_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  0.500  0.500  0.500  1.0
  Mo  Mo1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.000  0.000  1.0
[/CIF]
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The crystal structure described by BaMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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, and faces with eight equivalent Mo(1)O6 octahedra. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Mo(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) and two equivalent Mo(1) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_BaMoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.048
_cell_length_b   4.048
_cell_length_c   4.048
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   66.351
_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  0.500  0.500  0.500  1.0
  Mo  Mo1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.000  0.500  0.000  1.0
  O  O3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.000  0.000  1.0
[/CIF]
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