The crystal structure described by MgTiVO4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. V(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OMg2TiV2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one V(1) atom. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OMg2TiV2 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one V(1) atom. is represented by the CIF card [CIF]
data_MgTiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.276
_cell_length_b   5.273
_cell_length_c   5.311
_cell_angle_alpha   132.734
_cell_angle_beta   132.930
_cell_angle_gamma   69.290
_symmetry_Int_Tables_number   1
_cell_volume   77.824
_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  0.560  0.513  0.036  1.0
  Ti  Ti1  1  0.760  0.315  0.538  1.0
  V  V2  1  0.062  0.012  0.036  1.0
  O  O3  1  0.591  0.036  0.536  1.0
  O  O4  1  0.328  0.274  0.058  1.0
  O  O5  1  0.037  0.481  0.536  1.0
  O  O6  1  0.800  0.744  0.015  1.0
[/CIF]
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The crystal structure described by MgTiVO4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. V(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, edges with four equivalent Mg(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-13°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OMg2TiV2 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one V(1) atom. In the third O site, O(3) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OMg2TiV2 square pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Ti(1), and one V(1) atom. is represented by the CIF card [CIF]
data_MgTiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.276
_cell_length_b   5.273
_cell_length_c   5.311
_cell_angle_alpha   132.734
_cell_angle_beta   132.930
_cell_angle_gamma   69.290
_symmetry_Int_Tables_number   1
_cell_volume   77.824
_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  0.560  0.513  0.036  1.0
  Ti  Ti1  1  0.760  0.315  0.538  1.0
  V  V2  1  0.062  0.012  0.036  1.0
  O  O3  1  0.591  0.036  0.536  1.0
  O  O4  1  0.328  0.274  0.058  1.0
  O  O5  1  0.037  0.481  0.536  1.0
  O  O6  1  0.800  0.744  0.015  1.0
[/CIF]
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