The structure described by Ba2GdMoO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) 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), two equivalent O(2), and two equivalent O(3) 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 4-11°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 4-11°. There are three 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 edge and corner-sharing OBa4GdMo octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Gd(1), and one Mo(1) atom. In the third O site, O(3) 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   6.042
_cell_length_b   6.054
_cell_length_c   6.058
_cell_angle_alpha   119.578
_cell_angle_beta   119.480
_cell_angle_gamma   90.667
_symmetry_Int_Tables_number   1
_cell_volume   158.001
_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  0.253  0.752  0.503  1.0
  Ba  Ba1  1  0.747  0.248  0.497  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  0.724  0.735  0.474  1.0
  O  O5  1  0.276  0.265  0.526  1.0
  O  O6  1  0.759  0.287  0.009  1.0
  O  O7  1  0.241  0.713  0.991  1.0
  O  O8  1  0.713  0.760  0.013  1.0
  O  O9  1  0.287  0.240  0.987  1.0
[/CIF]
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The structure described by Ba2GdMoO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) 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), two equivalent O(2), and two equivalent O(3) 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 4-11°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 4-11°. There are three 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 edge and corner-sharing OBa4GdMo octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Gd(1), and one Mo(1) atom. In the third O site, O(3) 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   6.042
_cell_length_b   6.054
_cell_length_c   6.058
_cell_angle_alpha   119.578
_cell_angle_beta   119.480
_cell_angle_gamma   90.667
_symmetry_Int_Tables_number   1
_cell_volume   158.001
_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  0.253  0.752  0.503  1.0
  Ba  Ba1  1  0.747  0.248  0.497  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  0.724  0.735  0.474  1.0
  O  O5  1  0.276  0.265  0.526  1.0
  O  O6  1  0.759  0.287  0.009  1.0
  O  O7  1  0.241  0.713  0.991  1.0
  O  O8  1  0.713  0.760  0.013  1.0
  O  O9  1  0.287  0.240  0.987  1.0
[/CIF]
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