The material structure described by Ti2VHO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. V(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ti(2), two equivalent V(1), and one H(1) atom. In the second O site, O(6) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent V(1) atoms. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Ti2VHO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.631
_cell_length_b   8.654
_cell_length_c   10.103
_cell_angle_alpha   87.124
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.396
_cell_formula_units_Z   4
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  1.000  0.904  0.880  1.0
  Ti  Ti1  1  0.500  0.096  0.620  1.0
  Ti  Ti2  1  0.000  0.096  0.120  1.0
  Ti  Ti3  1  0.500  0.904  0.380  1.0
  Ti  Ti4  1  0.975  0.775  0.621  1.0
  Ti  Ti5  1  0.475  0.225  0.879  1.0
  Ti  Ti6  1  0.025  0.225  0.379  1.0
  Ti  Ti7  1  0.525  0.775  0.121  1.0
  V  V8  1  0.009  0.591  0.351  1.0
  V  V9  1  0.509  0.409  0.149  1.0
  V  V10  1  0.991  0.409  0.649  1.0
  V  V11  1  0.491  0.591  0.851  1.0
  H  H12  1  0.576  0.406  0.444  1.0
  H  H13  1  0.076  0.594  0.056  1.0
  H  H14  1  0.424  0.594  0.556  1.0
  H  H15  1  0.924  0.406  0.944  1.0
  O  O16  1  0.780  0.926  0.704  1.0
  O  O17  1  0.280  0.074  0.796  1.0
  O  O18  1  0.220  0.074  0.296  1.0
  O  O19  1  0.720  0.926  0.204  1.0
  O  O20  1  0.204  0.757  0.786  1.0
  O  O21  1  0.704  0.243  0.714  1.0
  O  O22  1  0.796  0.243  0.214  1.0
  O  O23  1  0.296  0.757  0.286  1.0
  O  O24  1  0.790  0.090  0.959  1.0
  O  O25  1  0.290  0.910  0.541  1.0
  O  O26  1  0.210  0.910  0.041  1.0
  O  O27  1  0.710  0.090  0.459  1.0
  O  O28  1  0.287  0.239  0.050  1.0
  O  O29  1  0.787  0.761  0.450  1.0
  O  O30  1  0.713  0.761  0.950  1.0
  O  O31  1  0.213  0.239  0.550  1.0
  O  O32  1  0.785  0.416  0.458  1.0
  O  O33  1  0.285  0.584  0.042  1.0
  O  O34  1  0.215  0.584  0.542  1.0
  O  O35  1  0.715  0.416  0.958  1.0
  O  O36  1  0.748  0.592  0.197  1.0
  O  O37  1  0.248  0.408  0.303  1.0
  O  O38  1  0.252  0.408  0.803  1.0
  O  O39  1  0.752  0.592  0.697  1.0
[/CIF]
.
The material structure described by Ti2VHO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. V(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ti(2), two equivalent V(1), and one H(1) atom. In the second O site, O(6) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent V(1) atoms. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Ti2VHO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.631
_cell_length_b   8.654
_cell_length_c   10.103
_cell_angle_alpha   87.124
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.396
_cell_formula_units_Z   4
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  1.000  0.904  0.880  1.0
  Ti  Ti1  1  0.500  0.096  0.620  1.0
  Ti  Ti2  1  0.000  0.096  0.120  1.0
  Ti  Ti3  1  0.500  0.904  0.380  1.0
  Ti  Ti4  1  0.975  0.775  0.621  1.0
  Ti  Ti5  1  0.475  0.225  0.879  1.0
  Ti  Ti6  1  0.025  0.225  0.379  1.0
  Ti  Ti7  1  0.525  0.775  0.121  1.0
  V  V8  1  0.009  0.591  0.351  1.0
  V  V9  1  0.509  0.409  0.149  1.0
  V  V10  1  0.991  0.409  0.649  1.0
  V  V11  1  0.491  0.591  0.851  1.0
  H  H12  1  0.576  0.406  0.444  1.0
  H  H13  1  0.076  0.594  0.056  1.0
  H  H14  1  0.424  0.594  0.556  1.0
  H  H15  1  0.924  0.406  0.944  1.0
  O  O16  1  0.780  0.926  0.704  1.0
  O  O17  1  0.280  0.074  0.796  1.0
  O  O18  1  0.220  0.074  0.296  1.0
  O  O19  1  0.720  0.926  0.204  1.0
  O  O20  1  0.204  0.757  0.786  1.0
  O  O21  1  0.704  0.243  0.714  1.0
  O  O22  1  0.796  0.243  0.214  1.0
  O  O23  1  0.296  0.757  0.286  1.0
  O  O24  1  0.790  0.090  0.959  1.0
  O  O25  1  0.290  0.910  0.541  1.0
  O  O26  1  0.210  0.910  0.041  1.0
  O  O27  1  0.710  0.090  0.459  1.0
  O  O28  1  0.287  0.239  0.050  1.0
  O  O29  1  0.787  0.761  0.450  1.0
  O  O30  1  0.713  0.761  0.950  1.0
  O  O31  1  0.213  0.239  0.550  1.0
  O  O32  1  0.785  0.416  0.458  1.0
  O  O33  1  0.285  0.584  0.042  1.0
  O  O34  1  0.215  0.584  0.542  1.0
  O  O35  1  0.715  0.416  0.958  1.0
  O  O36  1  0.748  0.592  0.197  1.0
  O  O37  1  0.248  0.408  0.303  1.0
  O  O38  1  0.252  0.408  0.803  1.0
  O  O39  1  0.752  0.592  0.697  1.0
[/CIF]
.