The crystal structure described by Ba2MgGdMoO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(1), and two equivalent O(3) atoms. 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. The corner-sharing octahedral tilt angles range from 8-14°. 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. The corner-sharing octahedral tilt angles range from 8-14°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1), one Mg(1), one Gd(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(1), one Gd(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Ba(1), one Mg(1), one Gd(1), and one Mo(1) atom. is represented by the CIF file [CIF]
data_Ba2GdMgMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   6.215
_cell_length_c   6.713
_cell_angle_alpha   57.475
_cell_angle_beta   54.410
_cell_angle_gamma   85.148
_symmetry_Int_Tables_number   1
_cell_volume   180.318
_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  0.211  0.749  0.427  1.0
  Ba  Ba1  1  0.789  0.251  0.573  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Mg  Mg3  1  0.500  0.000  0.500  1.0
  Mo  Mo4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.257  0.215  0.492  1.0
  O  O6  1  0.743  0.785  0.508  1.0
  O  O7  1  0.300  0.234  0.987  1.0
  O  O8  1  0.700  0.766  0.013  1.0
  O  O9  1  0.735  0.247  0.031  1.0
  O  O10  1  0.265  0.753  0.969  1.0
[/CIF]
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The crystal structure described by Ba2MgGdMoO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(1), and two equivalent O(3) atoms. 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. The corner-sharing octahedral tilt angles range from 8-14°. 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. The corner-sharing octahedral tilt angles range from 8-14°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1), one Mg(1), one Gd(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba(1), one Gd(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent Ba(1), one Mg(1), one Gd(1), and one Mo(1) atom. is represented by the CIF file [CIF]
data_Ba2GdMgMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.685
_cell_length_b   6.215
_cell_length_c   6.713
_cell_angle_alpha   57.475
_cell_angle_beta   54.410
_cell_angle_gamma   85.148
_symmetry_Int_Tables_number   1
_cell_volume   180.318
_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  0.211  0.749  0.427  1.0
  Ba  Ba1  1  0.789  0.251  0.573  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Mg  Mg3  1  0.500  0.000  0.500  1.0
  Mo  Mo4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.257  0.215  0.492  1.0
  O  O6  1  0.743  0.785  0.508  1.0
  O  O7  1  0.300  0.234  0.987  1.0
  O  O8  1  0.700  0.766  0.013  1.0
  O  O9  1  0.735  0.247  0.031  1.0
  O  O10  1  0.265  0.753  0.969  1.0
[/CIF]
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