The material structure described by Ba2VMoO6 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 V(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. V(1) is bonded to six equivalent O(1) atoms to form VO6 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. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent V(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 V(1), and one Mo(1) atom to form a mixture of distorted face, corner, and edge-sharing OBa4VMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Ba2VMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.759
_cell_length_b   5.759
_cell_length_c   5.759
_cell_angle_alpha   119.970
_cell_angle_beta   119.970
_cell_angle_gamma   90.051
_symmetry_Int_Tables_number   1
_cell_volume   135.146
_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  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Mo  Mo2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.762  0.762  0.000  1.0
  O  O4  1  0.237  0.763  0.000  1.0
  O  O5  1  0.237  0.237  0.475  1.0
  O  O6  1  0.238  0.238  0.000  1.0
  O  O7  1  0.763  0.237  1.000  1.0
  O  O8  1  0.763  0.763  0.525  1.0
  V  V9  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ba2VMoO6 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 V(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. V(1) is bonded to six equivalent O(1) atoms to form VO6 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. Mo(1) is bonded to six equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent V(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 V(1), and one Mo(1) atom to form a mixture of distorted face, corner, and edge-sharing OBa4VMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Ba2VMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.759
_cell_length_b   5.759
_cell_length_c   5.759
_cell_angle_alpha   119.970
_cell_angle_beta   119.970
_cell_angle_gamma   90.051
_symmetry_Int_Tables_number   1
_cell_volume   135.146
_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  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Mo  Mo2  1  0.500  0.500  0.000  1.0
  O  O3  1  0.762  0.762  0.000  1.0
  O  O4  1  0.237  0.763  0.000  1.0
  O  O5  1  0.237  0.237  0.475  1.0
  O  O6  1  0.238  0.238  0.000  1.0
  O  O7  1  0.763  0.237  1.000  1.0
  O  O8  1  0.763  0.763  0.525  1.0
  V  V9  1  0.000  0.000  0.000  1.0
[/CIF]
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