The structure described by MgNbVO4 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Nb(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with eight equivalent V(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with eight equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Nb(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OMg2NbV2 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Nb(1), and one V(1) atom. is represented by the CIF card [CIF]
data_MgNbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.943
_cell_length_b   6.024
_cell_length_c   6.032
_cell_angle_alpha   76.925
_cell_angle_beta   119.209
_cell_angle_gamma   119.245
_symmetry_Int_Tables_number   1
_cell_volume   81.432
_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
  Mg  Mg0  1  0.966  0.998  0.498  1.0
  Nb  Nb1  1  0.966  0.498  0.498  1.0
  V  V2  1  0.467  0.998  0.998  1.0
  O  O3  1  0.410  0.168  0.270  1.0
  O  O4  1  0.500  0.310  0.720  1.0
  O  O5  1  0.433  0.686  0.276  1.0
  O  O6  1  0.524  0.827  0.725  1.0
[/CIF]
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The structure described by MgNbVO4 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Nb(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Nb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with eight equivalent V(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-46°. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with eight equivalent Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Nb(1), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing OMg2NbV2 trigonal bipyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Nb(1), and one V(1) atom. is represented by the CIF card [CIF]
data_MgNbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.943
_cell_length_b   6.024
_cell_length_c   6.032
_cell_angle_alpha   76.925
_cell_angle_beta   119.209
_cell_angle_gamma   119.245
_symmetry_Int_Tables_number   1
_cell_volume   81.432
_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
  Mg  Mg0  1  0.966  0.998  0.498  1.0
  Nb  Nb1  1  0.966  0.498  0.498  1.0
  V  V2  1  0.467  0.998  0.998  1.0
  O  O3  1  0.410  0.168  0.270  1.0
  O  O4  1  0.500  0.310  0.720  1.0
  O  O5  1  0.433  0.686  0.276  1.0
  O  O6  1  0.524  0.827  0.725  1.0
[/CIF]
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