The material structure described by Ba2CrMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) 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 Mo(1)O6 octahedra, and faces with four equivalent Cr(1)O6 octahedra. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 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. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Mo(1), and one Cr(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Cr(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4CrMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba2CrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.736
_cell_length_b   5.736
_cell_length_c   5.736
_cell_angle_alpha   119.144
_cell_angle_beta   91.491
_cell_angle_gamma   119.141
_symmetry_Int_Tables_number   1
_cell_volume   135.124
_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  0.750  0.500  0.250  1.0
  Ba  Ba1  1  0.250  0.500  0.750  1.0
  Cr  Cr2  1  0.000  1.000  1.000  1.0
  Mo  Mo3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.256  0.000  0.256  1.0
  O  O5  1  0.750  0.000  0.250  1.0
  O  O6  1  0.750  0.500  0.750  1.0
  O  O7  1  0.744  0.000  0.744  1.0
  O  O8  1  0.250  0.000  0.750  1.0
  O  O9  1  0.250  0.500  0.250  1.0
[/CIF]
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The material structure described by Ba2CrMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) 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 Mo(1)O6 octahedra, and faces with four equivalent Cr(1)O6 octahedra. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 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. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Mo(1), and one Cr(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Cr(1) atom to form a mixture of distorted corner, edge, and face-sharing OBa4CrMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ba2CrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.736
_cell_length_b   5.736
_cell_length_c   5.736
_cell_angle_alpha   119.144
_cell_angle_beta   91.491
_cell_angle_gamma   119.141
_symmetry_Int_Tables_number   1
_cell_volume   135.124
_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  0.750  0.500  0.250  1.0
  Ba  Ba1  1  0.250  0.500  0.750  1.0
  Cr  Cr2  1  0.000  1.000  1.000  1.0
  Mo  Mo3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.256  0.000  0.256  1.0
  O  O5  1  0.750  0.000  0.250  1.0
  O  O6  1  0.750  0.500  0.750  1.0
  O  O7  1  0.744  0.000  0.744  1.0
  O  O8  1  0.250  0.000  0.750  1.0
  O  O9  1  0.250  0.500  0.250  1.0
[/CIF]
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