The structure described by Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) 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 two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mo(2), 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 0-62°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) 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 0-60°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the sixth O site, O(6) 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 0-62°. is represented by the CIF card [CIF]
data_Ba2FeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.793
_cell_length_b   5.794
_cell_length_c   5.794
_cell_angle_alpha   60.072
_cell_angle_beta   60.072
_cell_angle_gamma   90.116
_symmetry_Int_Tables_number   1
_cell_volume   137.657
_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  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  1.000  0.000  1.000  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.751  0.750  1.000  1.0
  O  O5  1  0.249  0.250  0.000  1.0
  O  O6  1  0.255  0.256  0.489  1.0
  O  O7  1  0.744  0.255  0.000  1.0
  O  O8  1  0.745  0.744  0.511  1.0
  O  O9  1  0.256  0.745  1.000  1.0
[/CIF]
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The structure described by Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) 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 two equivalent Mo(1)O6 octahedra, faces with two equivalent Mo(2)O6 octahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Fe(2)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mo(2), 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 0-62°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fourth O site, O(4) 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 0-60°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Mo(2), and one Fe(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the sixth O site, O(6) 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 0-62°. is represented by the CIF card [CIF]
data_Ba2FeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.793
_cell_length_b   5.794
_cell_length_c   5.794
_cell_angle_alpha   60.072
_cell_angle_beta   60.072
_cell_angle_gamma   90.116
_symmetry_Int_Tables_number   1
_cell_volume   137.657
_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  0.250  0.500  1.0
  Ba  Ba1  1  0.250  0.750  0.500  1.0
  Fe  Fe2  1  1.000  0.000  1.000  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.751  0.750  1.000  1.0
  O  O5  1  0.249  0.250  0.000  1.0
  O  O6  1  0.255  0.256  0.489  1.0
  O  O7  1  0.744  0.255  0.000  1.0
  O  O8  1  0.745  0.744  0.511  1.0
  O  O9  1  0.256  0.745  1.000  1.0
[/CIF]
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