The compound described by Ba2GdMoO6 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Gd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form GdO6 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 0-12°. 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 Gd(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Gd(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing OBa4GdMo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Gd(1), and one Mo(1) atom. is represented by the CIF file [CIF]
data_Ba2GdMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.067
_cell_length_b   6.067
_cell_length_c   6.067
_cell_angle_alpha   120.429
_cell_angle_beta   120.429
_cell_angle_gamma   89.259
_symmetry_Int_Tables_number   1
_cell_volume   156.851
_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
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.263  0.263  0.000  1.0
  O  O5  1  0.737  0.737  0.000  1.0
  O  O6  1  0.242  0.295  0.537  1.0
  O  O7  1  0.758  0.705  0.463  1.0
  O  O8  1  0.705  0.242  0.946  1.0
  O  O9  1  0.295  0.758  0.054  1.0
[/CIF]
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The compound described by Ba2GdMoO6 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Gd(1)O6 octahedra, and faces with four equivalent Mo(1)O6 octahedra. Gd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form GdO6 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 0-12°. 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 Gd(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Gd(1), and one Mo(1) atom to form a mixture of distorted corner and edge-sharing OBa4GdMo octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Gd(1), and one Mo(1) atom. is represented by the CIF file [CIF]
data_Ba2GdMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.067
_cell_length_b   6.067
_cell_length_c   6.067
_cell_angle_alpha   120.429
_cell_angle_beta   120.429
_cell_angle_gamma   89.259
_symmetry_Int_Tables_number   1
_cell_volume   156.851
_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
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.263  0.263  0.000  1.0
  O  O5  1  0.737  0.737  0.000  1.0
  O  O6  1  0.242  0.295  0.537  1.0
  O  O7  1  0.758  0.705  0.463  1.0
  O  O8  1  0.705  0.242  0.946  1.0
  O  O9  1  0.295  0.758  0.054  1.0
[/CIF]
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