The crystal structure described by Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(3), one O(6), three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the second O site, O(2) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the third O site, O(3) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the sixth O site, O(6) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-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   5.801
_cell_length_b   5.801
_cell_length_c   10.034
_cell_angle_alpha   90.040
_cell_angle_beta   106.739
_cell_angle_gamma   120.039
_symmetry_Int_Tables_number   1
_cell_volume   275.576
_cell_formula_units_Z   2
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  0.752  0.377  0.124  1.0
  Ba  Ba1  1  0.748  0.873  0.626  1.0
  Ba  Ba2  1  0.252  0.628  0.875  1.0
  Ba  Ba3  1  0.247  0.122  0.374  1.0
  Fe  Fe4  1  0.011  0.511  0.500  1.0
  Fe  Fe5  1  0.992  0.992  0.000  1.0
  Mo  Mo6  1  0.501  0.749  0.251  1.0
  Mo  Mo7  1  0.499  0.250  0.749  1.0
  O  O8  1  0.753  0.628  0.873  1.0
  O  O9  1  0.734  0.104  0.371  1.0
  O  O10  1  0.265  0.396  0.129  1.0
  O  O11  1  0.246  0.873  0.626  1.0
  O  O12  1  0.734  0.364  0.629  1.0
  O  O13  1  0.754  0.880  0.127  1.0
  O  O14  1  0.242  0.368  0.624  1.0
  O  O15  1  0.255  0.882  0.124  1.0
  O  O16  1  0.266  0.136  0.871  1.0
  O  O17  1  0.247  0.619  0.374  1.0
  O  O18  1  0.758  0.131  0.876  1.0
  O  O19  1  0.743  0.617  0.376  1.0
[/CIF]
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The crystal structure described by Ba2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(2), one O(4), one O(5), three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Fe(2)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(1), one O(3), one O(6), three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Fe(2)O6 octahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-4°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the second O site, O(2) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the third O site, O(3) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the fifth O site, O(5) is bonded to one Ba(1), three equivalent Ba(2), one Mo(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa4FeMo octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the sixth O site, O(6) is bonded to one Ba(2), three equivalent Ba(1), one Mo(1), and one Fe(2) atom to form a mixture of distorted corner, face, and edge-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   5.801
_cell_length_b   5.801
_cell_length_c   10.034
_cell_angle_alpha   90.040
_cell_angle_beta   106.739
_cell_angle_gamma   120.039
_symmetry_Int_Tables_number   1
_cell_volume   275.576
_cell_formula_units_Z   2
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  0.752  0.377  0.124  1.0
  Ba  Ba1  1  0.748  0.873  0.626  1.0
  Ba  Ba2  1  0.252  0.628  0.875  1.0
  Ba  Ba3  1  0.247  0.122  0.374  1.0
  Fe  Fe4  1  0.011  0.511  0.500  1.0
  Fe  Fe5  1  0.992  0.992  0.000  1.0
  Mo  Mo6  1  0.501  0.749  0.251  1.0
  Mo  Mo7  1  0.499  0.250  0.749  1.0
  O  O8  1  0.753  0.628  0.873  1.0
  O  O9  1  0.734  0.104  0.371  1.0
  O  O10  1  0.265  0.396  0.129  1.0
  O  O11  1  0.246  0.873  0.626  1.0
  O  O12  1  0.734  0.364  0.629  1.0
  O  O13  1  0.754  0.880  0.127  1.0
  O  O14  1  0.242  0.368  0.624  1.0
  O  O15  1  0.255  0.882  0.124  1.0
  O  O16  1  0.266  0.136  0.871  1.0
  O  O17  1  0.247  0.619  0.374  1.0
  O  O18  1  0.758  0.131  0.876  1.0
  O  O19  1  0.743  0.617  0.376  1.0
[/CIF]
.