The material described by Ti4VO8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(3) and one V(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one V(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_Ti4VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.842
_cell_length_b   5.842
_cell_length_c   5.841
_cell_angle_alpha   61.105
_cell_angle_beta   61.105
_cell_angle_gamma   60.971
_symmetry_Int_Tables_number   1
_cell_volume   144.312
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.262  0.262  0.273  1.0
  O  O6  1  0.260  0.751  0.749  1.0
  O  O7  1  0.751  0.260  0.749  1.0
  O  O8  1  0.749  0.749  0.261  1.0
  O  O9  1  0.251  0.251  0.739  1.0
  O  O10  1  0.249  0.740  0.251  1.0
  O  O11  1  0.740  0.249  0.251  1.0
  O  O12  1  0.738  0.738  0.727  1.0
[/CIF]
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The material described by Ti4VO8 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(3) and one V(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one V(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_Ti4VO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.842
_cell_length_b   5.842
_cell_length_c   5.841
_cell_angle_alpha   61.105
_cell_angle_beta   61.105
_cell_angle_gamma   60.971
_symmetry_Int_Tables_number   1
_cell_volume   144.312
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.000  0.500  0.500  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.262  0.262  0.273  1.0
  O  O6  1  0.260  0.751  0.749  1.0
  O  O7  1  0.751  0.260  0.749  1.0
  O  O8  1  0.749  0.749  0.261  1.0
  O  O9  1  0.251  0.251  0.739  1.0
  O  O10  1  0.249  0.740  0.251  1.0
  O  O11  1  0.740  0.249  0.251  1.0
  O  O12  1  0.738  0.738  0.727  1.0
[/CIF]
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