The crystal structure described by TiV3O8 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(15), one O(9), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and two equivalent O(4) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(15) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second V site, V(2) is bonded to one O(10), one O(11), one O(14), one O(8), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 29°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one O(8), and two equivalent O(14) atoms. In the fourth V site, V(4) is bonded to one O(10), one O(4), one O(5), one O(8), and two equivalent O(16) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the fifth V site, V(5) is bonded to one O(12), one O(13), one O(7), one O(9), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 29°. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(7), and two equivalent O(13) atoms. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(6) and two equivalent V(5) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the third O site, O(3) is bonded to two equivalent Ti(1), one V(1), and one V(6) atom to form distorted OTi2V2 trigonal pyramids that share corners with two equivalent O(3)Ti2V2 trigonal pyramids and edges with two equivalent O(13)TiV3 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ti(2), one V(3), and one V(4) atom to form distorted OTi2V2 trigonal pyramids that share corners with two equivalent O(4)Ti2V2 trigonal pyramids and edges with two equivalent O(14)TiV3 trigonal pyramids. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(5), and one V(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one V(3), and one V(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(1), one V(1), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(2), one V(2), and one V(4) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Ti(1) and one V(2) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Ti(2) and one V(5) atom. In the thirteenth O site, O(13) is bonded to one Ti(1), one V(5), and two equivalent V(6) atoms to form distorted OTiV3 trigonal pyramids that share corners with two equivalent O(13)TiV3 trigonal pyramids and edges with two equivalent O(3)Ti2V2 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Ti(2), one V(2), and two equivalent V(3) atoms to form distorted OTiV3 trigonal pyramids that share corners with two equivalent O(14)TiV3 trigonal pyramids and edges with two equivalent O(4)Ti2V2 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent V(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.791
_cell_length_b   12.852
_cell_length_c   6.437
_cell_angle_alpha   77.280
_cell_angle_beta   107.145
_cell_angle_gamma   98.502
_symmetry_Int_Tables_number   1
_cell_volume   291.123
_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
  Ti  Ti0  1  0.691  0.641  0.742  1.0
  Ti  Ti1  1  0.691  0.141  0.241  1.0
  V  V2  1  0.358  0.652  0.144  1.0
  V  V3  1  0.592  0.351  0.848  1.0
  V  V4  1  0.297  0.362  0.237  1.0
  V  V5  1  0.440  0.152  0.644  1.0
  V  V6  1  0.605  0.851  0.348  1.0
  V  V7  1  0.302  0.862  0.737  1.0
  O  O8  1  0.143  0.854  0.426  1.0
  O  O9  1  0.136  0.354  0.926  1.0
  O  O10  1  0.239  0.673  0.804  1.0
  O  O11  1  0.238  0.173  0.304  1.0
  O  O12  1  0.365  0.997  0.738  1.0
  O  O13  1  0.371  0.497  0.237  1.0
  O  O14  1  0.446  0.813  0.076  1.0
  O  O15  1  0.443  0.313  0.576  1.0
  O  O16  1  0.566  0.682  0.433  1.0
  O  O17  1  0.550  0.182  0.933  1.0
  O  O18  1  0.635  0.501  0.773  1.0
  O  O19  1  0.638  0.001  0.272  1.0
  O  O20  1  0.760  0.825  0.691  1.0
  O  O21  1  0.756  0.325  0.191  1.0
  O  O22  1  0.870  0.648  0.089  1.0
  O  O23  1  0.869  0.148  0.589  1.0
[/CIF]
.
The crystal structure described by TiV3O8 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(15), one O(9), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and two equivalent O(4) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(15) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second V site, V(2) is bonded to one O(10), one O(11), one O(14), one O(8), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 29°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one O(8), and two equivalent O(14) atoms. In the fourth V site, V(4) is bonded to one O(10), one O(4), one O(5), one O(8), and two equivalent O(16) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the fifth V site, V(5) is bonded to one O(12), one O(13), one O(7), one O(9), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 29°. In the sixth V site, V(6) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(7), and two equivalent O(13) atoms. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(6) and two equivalent V(5) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the third O site, O(3) is bonded to two equivalent Ti(1), one V(1), and one V(6) atom to form distorted OTi2V2 trigonal pyramids that share corners with two equivalent O(3)Ti2V2 trigonal pyramids and edges with two equivalent O(13)TiV3 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ti(2), one V(3), and one V(4) atom to form distorted OTi2V2 trigonal pyramids that share corners with two equivalent O(4)Ti2V2 trigonal pyramids and edges with two equivalent O(14)TiV3 trigonal pyramids. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(5), and one V(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one V(3), and one V(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(1), one V(1), and one V(5) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(2), one V(2), and one V(4) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Ti(1) and one V(2) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Ti(2) and one V(5) atom. In the thirteenth O site, O(13) is bonded to one Ti(1), one V(5), and two equivalent V(6) atoms to form distorted OTiV3 trigonal pyramids that share corners with two equivalent O(13)TiV3 trigonal pyramids and edges with two equivalent O(3)Ti2V2 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Ti(2), one V(2), and two equivalent V(3) atoms to form distorted OTiV3 trigonal pyramids that share corners with two equivalent O(14)TiV3 trigonal pyramids and edges with two equivalent O(4)Ti2V2 trigonal pyramids. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent V(1) atoms. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent V(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.791
_cell_length_b   12.852
_cell_length_c   6.437
_cell_angle_alpha   77.280
_cell_angle_beta   107.145
_cell_angle_gamma   98.502
_symmetry_Int_Tables_number   1
_cell_volume   291.123
_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
  Ti  Ti0  1  0.691  0.641  0.742  1.0
  Ti  Ti1  1  0.691  0.141  0.241  1.0
  V  V2  1  0.358  0.652  0.144  1.0
  V  V3  1  0.592  0.351  0.848  1.0
  V  V4  1  0.297  0.362  0.237  1.0
  V  V5  1  0.440  0.152  0.644  1.0
  V  V6  1  0.605  0.851  0.348  1.0
  V  V7  1  0.302  0.862  0.737  1.0
  O  O8  1  0.143  0.854  0.426  1.0
  O  O9  1  0.136  0.354  0.926  1.0
  O  O10  1  0.239  0.673  0.804  1.0
  O  O11  1  0.238  0.173  0.304  1.0
  O  O12  1  0.365  0.997  0.738  1.0
  O  O13  1  0.371  0.497  0.237  1.0
  O  O14  1  0.446  0.813  0.076  1.0
  O  O15  1  0.443  0.313  0.576  1.0
  O  O16  1  0.566  0.682  0.433  1.0
  O  O17  1  0.550  0.182  0.933  1.0
  O  O18  1  0.635  0.501  0.773  1.0
  O  O19  1  0.638  0.001  0.272  1.0
  O  O20  1  0.760  0.825  0.691  1.0
  O  O21  1  0.756  0.325  0.191  1.0
  O  O22  1  0.870  0.648  0.089  1.0
  O  O23  1  0.869  0.148  0.589  1.0
[/CIF]
.