The compound described by MgTiVO4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Ti(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with eight equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with eight equivalent Ti(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 45-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one V(1) atom. In the second O site, O(2) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing OMg2TiV2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.988
_cell_length_b   5.051
_cell_length_c   5.188
_cell_angle_alpha   89.252
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   78.309
_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  0.035  0.000  0.500  1.0
  Ti  Ti1  1  0.566  0.500  0.500  1.0
  V  V2  1  0.030  0.000  0.000  1.0
  O  O3  1  0.019  0.337  0.299  1.0
  O  O4  1  0.530  0.833  0.272  1.0
  O  O5  1  0.530  0.167  0.728  1.0
  O  O6  1  0.019  0.663  0.701  1.0
[/CIF]
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The compound described by MgTiVO4 crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 Ti(1)O6 octahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with eight equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with eight equivalent Ti(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 45-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one V(1) atom. In the second O site, O(2) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing OMg2TiV2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.988
_cell_length_b   5.051
_cell_length_c   5.188
_cell_angle_alpha   89.252
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   78.309
_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  0.035  0.000  0.500  1.0
  Ti  Ti1  1  0.566  0.500  0.500  1.0
  V  V2  1  0.030  0.000  0.000  1.0
  O  O3  1  0.019  0.337  0.299  1.0
  O  O4  1  0.530  0.833  0.272  1.0
  O  O5  1  0.530  0.167  0.728  1.0
  O  O6  1  0.019  0.663  0.701  1.0
[/CIF]
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