The compound described by Ba2MgNbVO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Mg(1), one Nb(1), and one V(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa2MgNbV trigonal bipyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Nb(1), and one V(1) atom. is represented by the CIF file [CIF]
data_Ba2MgNbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.342
_cell_length_b   6.342
_cell_length_c   5.884
_cell_angle_alpha   62.365
_cell_angle_beta   62.365
_cell_angle_gamma   56.008
_symmetry_Int_Tables_number   1
_cell_volume   166.950
_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  0.311  0.311  0.189  1.0
  Ba  Ba1  1  0.689  0.689  0.811  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Nb  Nb3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.761  0.239  0.260  1.0
  O  O6  1  0.761  0.239  0.740  1.0
  O  O7  1  0.717  0.717  0.283  1.0
  O  O8  1  0.239  0.761  0.740  1.0
  O  O9  1  0.239  0.761  0.260  1.0
  O  O10  1  0.283  0.283  0.717  1.0
[/CIF]
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The compound described by Ba2MgNbVO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Mg(1), one Nb(1), and one V(1) atom to form a mixture of distorted edge, corner, and face-sharing OBa2MgNbV trigonal bipyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Nb(1), and one V(1) atom. is represented by the CIF file [CIF]
data_Ba2MgNbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.342
_cell_length_b   6.342
_cell_length_c   5.884
_cell_angle_alpha   62.365
_cell_angle_beta   62.365
_cell_angle_gamma   56.008
_symmetry_Int_Tables_number   1
_cell_volume   166.950
_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  0.311  0.311  0.189  1.0
  Ba  Ba1  1  0.689  0.689  0.811  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Nb  Nb3  1  0.500  0.500  0.500  1.0
  V  V4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.761  0.239  0.260  1.0
  O  O6  1  0.761  0.239  0.740  1.0
  O  O7  1  0.717  0.717  0.283  1.0
  O  O8  1  0.239  0.761  0.740  1.0
  O  O9  1  0.239  0.761  0.260  1.0
  O  O10  1  0.283  0.283  0.717  1.0
[/CIF]
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