The material described by VTiO4 crystallizes in the orthorhombic Imm2 space group. 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 and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-29°. V(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one V(1) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to two equivalent Ti(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.550
_cell_length_b   5.550
_cell_length_c   5.550
_cell_angle_alpha   139.029
_cell_angle_beta   141.026
_cell_angle_gamma   57.827
_symmetry_Int_Tables_number   1
_cell_volume   69.867
_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
  Ti  Ti0  1  0.757  0.257  0.500  1.0
  V  V1  1  0.995  0.995  0.000  1.0
  O  O2  1  0.537  0.037  0.500  1.0
  O  O3  1  0.207  0.207  0.000  1.0
  O  O4  1  0.957  0.457  0.500  1.0
  O  O5  1  0.797  0.797  0.000  1.0
[/CIF]
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The material described by VTiO4 crystallizes in the orthorhombic Imm2 space group. 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 and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-29°. V(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one V(1) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to two equivalent Ti(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.550
_cell_length_b   5.550
_cell_length_c   5.550
_cell_angle_alpha   139.029
_cell_angle_beta   141.026
_cell_angle_gamma   57.827
_symmetry_Int_Tables_number   1
_cell_volume   69.867
_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
  Ti  Ti0  1  0.757  0.257  0.500  1.0
  V  V1  1  0.995  0.995  0.000  1.0
  O  O2  1  0.537  0.037  0.500  1.0
  O  O3  1  0.207  0.207  0.000  1.0
  O  O4  1  0.957  0.457  0.500  1.0
  O  O5  1  0.797  0.797  0.000  1.0
[/CIF]
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