The crystal 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(14), one O(15), one O(5), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second Ti site, Ti(2) is bonded to one O(15), one O(16), one O(2), one O(6), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the third Ti site, Ti(3) is bonded to one O(13), one O(16), one O(3), one O(7), and two equivalent O(10) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one 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(13), one O(14), one O(4), one O(8), and two equivalent O(11) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one 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(16), one O(6), one O(7), and two equivalent O(1) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second V site, V(2) is bonded to one O(13), one O(7), one O(8), one O(9), and two equivalent O(2) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(2)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(14), one O(5), one O(8), and two equivalent O(3) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(3)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(15), one O(5), one O(6), and two equivalent O(4) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)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), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(2), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ti(3), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(4), one V(2), and one V(3) atom. 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 one Ti(3), one Ti(4), and one V(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(4), and one V(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one V(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one Ti(3), and one V(1) atom. is represented by the CIF file [CIF]
data_TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.725
_cell_length_b   3.872
_cell_length_c   5.547
_cell_angle_alpha   110.415
_cell_angle_beta   109.197
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   70.212
_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
  O  O0  1  0.947  0.456  0.912  1.0
  O  O1  1  0.535  0.038  0.076  1.0
  O  O2  1  0.797  0.797  0.594  1.0
  O  O3  1  0.201  0.206  0.412  1.0
  Ti  Ti4  1  0.746  0.258  0.515  1.0
  V  V5  1  0.024  0.995  0.991  1.0
[/CIF]
.
The crystal 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(14), one O(15), one O(5), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second Ti site, Ti(2) is bonded to one O(15), one O(16), one O(2), one O(6), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the third Ti site, Ti(3) is bonded to one O(13), one O(16), one O(3), one O(7), and two equivalent O(10) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one 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(13), one O(14), one O(4), one O(8), and two equivalent O(11) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one 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(16), one O(6), one O(7), and two equivalent O(1) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second V site, V(2) is bonded to one O(13), one O(7), one O(8), one O(9), and two equivalent O(2) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(2)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(14), one O(5), one O(8), and two equivalent O(3) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Ti(3)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(15), one O(5), one O(6), and two equivalent O(4) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)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), one V(3), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(2), one V(1), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ti(3), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(4), one V(2), and one V(3) atom. 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 one Ti(3), one Ti(4), and one V(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(4), and one V(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one V(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one Ti(3), and one V(1) atom. is represented by the CIF file [CIF]
data_TiVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.725
_cell_length_b   3.872
_cell_length_c   5.547
_cell_angle_alpha   110.415
_cell_angle_beta   109.197
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   70.212
_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
  O  O0  1  0.947  0.456  0.912  1.0
  O  O1  1  0.535  0.038  0.076  1.0
  O  O2  1  0.797  0.797  0.594  1.0
  O  O3  1  0.201  0.206  0.412  1.0
  Ti  Ti4  1  0.746  0.258  0.515  1.0
  V  V5  1  0.024  0.995  0.991  1.0
[/CIF]
.