The structure described by VTiO4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), two equivalent O(12), and two equivalent O(14) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the second Ti site, Ti(2) is bonded to one O(2), one O(6), two equivalent O(15), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the third Ti site, Ti(3) is bonded to one O(3), one O(7), two equivalent O(10), and two equivalent O(16) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(8), two equivalent O(11), and two equivalent O(13) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(15), two equivalent O(1), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second V site, V(2) is bonded to one O(16), one O(9), two equivalent O(2), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the third V site, V(3) is bonded to one O(10), one O(13), two equivalent O(3), and two equivalent O(8) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the fourth V site, V(4) is bonded to one O(11), one O(14), two equivalent O(4), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(2) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a T-shaped geometry to one Ti(3) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Ti(4) and two equivalent V(4) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent V(2) atoms. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(4) and two equivalent V(3) atoms. In the ninth O site, O(9) is bonded in a T-shaped geometry to two equivalent Ti(2) and one V(2) atom. In the tenth O site, O(10) is bonded in a T-shaped geometry to two equivalent Ti(3) and one V(3) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to two equivalent Ti(4) and one V(4) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to two equivalent Ti(1) and one V(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(4) and one V(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(2) and one V(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(3) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.725
_cell_length_b   3.870
_cell_length_c   9.735
_cell_angle_alpha   90.022
_cell_angle_beta   89.780
_cell_angle_gamma   90.017
_symmetry_Int_Tables_number   1
_cell_volume   140.341
_cell_formula_units_Z   2
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
  O  O0  1  0.008  0.500  0.044  1.0
  O  O1  1  0.501  1.000  0.544  1.0
  O  O2  1  0.002  0.499  0.462  1.0
  O  O3  1  0.501  1.000  0.962  1.0
  O  O4  1  0.503  0.500  0.703  1.0
  O  O5  1  0.998  0.000  0.203  1.0
  O  O6  1  0.002  0.000  0.794  1.0
  O  O7  1  0.503  0.500  0.294  1.0
  Ti  Ti8  1  0.009  0.501  0.242  1.0
  Ti  Ti9  1  0.503  1.000  0.742  1.0
  V  V10  1  0.970  0.000  0.004  1.0
  V  V11  1  0.501  0.500  0.505  1.0
[/CIF]
.
The structure described by VTiO4 crystallizes in the triclinic P1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), two equivalent O(12), and two equivalent O(14) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the second Ti site, Ti(2) is bonded to one O(2), one O(6), two equivalent O(15), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the third Ti site, Ti(3) is bonded to one O(3), one O(7), two equivalent O(10), and two equivalent O(16) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(8), two equivalent O(11), and two equivalent O(13) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(15), two equivalent O(1), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second V site, V(2) is bonded to one O(16), one O(9), two equivalent O(2), and two equivalent O(7) atoms to form distorted VO6 octahedra that share corners with four equivalent V(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the third V site, V(3) is bonded to one O(10), one O(13), two equivalent O(3), and two equivalent O(8) atoms to form distorted VO6 octahedra that share corners with four equivalent V(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the fourth V site, V(4) is bonded to one O(11), one O(14), two equivalent O(4), and two equivalent O(5) atoms to form distorted VO6 octahedra that share corners with four equivalent V(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(2) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a T-shaped geometry to one Ti(3) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Ti(4) and two equivalent V(4) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(4) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent V(2) atoms. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(4) and two equivalent V(3) atoms. In the ninth O site, O(9) is bonded in a T-shaped geometry to two equivalent Ti(2) and one V(2) atom. In the tenth O site, O(10) is bonded in a T-shaped geometry to two equivalent Ti(3) and one V(3) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to two equivalent Ti(4) and one V(4) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to two equivalent Ti(1) and one V(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(4) and one V(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one V(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(2) and one V(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(3) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.725
_cell_length_b   3.870
_cell_length_c   9.735
_cell_angle_alpha   90.022
_cell_angle_beta   89.780
_cell_angle_gamma   90.017
_symmetry_Int_Tables_number   1
_cell_volume   140.341
_cell_formula_units_Z   2
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
  O  O0  1  0.008  0.500  0.044  1.0
  O  O1  1  0.501  1.000  0.544  1.0
  O  O2  1  0.002  0.499  0.462  1.0
  O  O3  1  0.501  1.000  0.962  1.0
  O  O4  1  0.503  0.500  0.703  1.0
  O  O5  1  0.998  0.000  0.203  1.0
  O  O6  1  0.002  0.000  0.794  1.0
  O  O7  1  0.503  0.500  0.294  1.0
  Ti  Ti8  1  0.009  0.501  0.242  1.0
  Ti  Ti9  1  0.503  1.000  0.742  1.0
  V  V10  1  0.970  0.000  0.004  1.0
  V  V11  1  0.501  0.500  0.505  1.0
[/CIF]
.