The crystal structure described by Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 Fe(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 Fe(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2FeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.808
_cell_length_b   5.799
_cell_length_c   5.729
_cell_angle_alpha   119.849
_cell_angle_beta   90.140
_cell_angle_gamma   59.878
_symmetry_Int_Tables_number   1
_cell_volume   136.651
_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  0.750  1.0
  Ba  Ba1  1  0.250  0.500  0.250  1.0
  Fe  Fe2  1  1.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.251  0.498  0.749  1.0
  O  O5  1  0.749  0.502  0.251  1.0
  O  O6  1  0.746  1.000  0.743  1.0
  O  O7  1  0.747  0.000  0.256  1.0
  O  O8  1  0.254  0.000  0.257  1.0
  O  O9  1  0.253  1.000  0.744  1.0
[/CIF]
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The crystal structure described by Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 Fe(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 Fe(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2FeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.808
_cell_length_b   5.799
_cell_length_c   5.729
_cell_angle_alpha   119.849
_cell_angle_beta   90.140
_cell_angle_gamma   59.878
_symmetry_Int_Tables_number   1
_cell_volume   136.651
_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  0.750  1.0
  Ba  Ba1  1  0.250  0.500  0.250  1.0
  Fe  Fe2  1  1.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.251  0.498  0.749  1.0
  O  O5  1  0.749  0.502  0.251  1.0
  O  O6  1  0.746  1.000  0.743  1.0
  O  O7  1  0.747  0.000  0.256  1.0
  O  O8  1  0.254  0.000  0.257  1.0
  O  O9  1  0.253  1.000  0.744  1.0
[/CIF]
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