The material structure described by Ba2MgVMoO6 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(2), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(1) and three equivalent O(2) atoms. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MoO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one V(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one V(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2MgVMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.850
_cell_length_b   5.850
_cell_length_c   6.468
_cell_angle_alpha   63.114
_cell_angle_beta   63.114
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   163.492
_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  0.199  0.199  0.403  1.0
  Ba  Ba1  1  0.738  0.738  0.786  1.0
  Mg  Mg2  1  0.366  0.366  0.903  1.0
  V  V3  1  0.993  0.993  0.020  1.0
  Mo  Mo4  1  0.523  0.523  0.432  1.0
  O  O5  1  0.764  0.265  0.207  1.0
  O  O6  1  0.751  0.256  0.737  1.0
  O  O7  1  0.764  0.764  0.207  1.0
  O  O8  1  0.256  0.751  0.737  1.0
  O  O9  1  0.265  0.764  0.207  1.0
  O  O10  1  0.256  0.256  0.737  1.0
[/CIF]
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The material structure described by Ba2MgVMoO6 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(2), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(1) and three equivalent O(2) atoms. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MoO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one V(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), one V(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2MgVMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.850
_cell_length_b   5.850
_cell_length_c   6.468
_cell_angle_alpha   63.114
_cell_angle_beta   63.114
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   163.492
_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  0.199  0.199  0.403  1.0
  Ba  Ba1  1  0.738  0.738  0.786  1.0
  Mg  Mg2  1  0.366  0.366  0.903  1.0
  V  V3  1  0.993  0.993  0.020  1.0
  Mo  Mo4  1  0.523  0.523  0.432  1.0
  O  O5  1  0.764  0.265  0.207  1.0
  O  O6  1  0.751  0.256  0.737  1.0
  O  O7  1  0.764  0.764  0.207  1.0
  O  O8  1  0.256  0.751  0.737  1.0
  O  O9  1  0.265  0.764  0.207  1.0
  O  O10  1  0.256  0.256  0.737  1.0
[/CIF]
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