The crystal structure described by Ti3NbO8 is Rutile-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Nb(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with eight equivalent Ti(1)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.986
_cell_length_b   4.728
_cell_length_c   9.459
_cell_angle_alpha   89.398
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.537
_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  0.497  0.241  1.0
  Ti  Ti1  1  0.500  0.503  0.759  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.788  0.394  1.0
  O  O5  1  0.500  0.808  0.904  1.0
  O  O6  1  0.500  0.192  0.096  1.0
  O  O7  1  0.500  0.212  0.606  1.0
  O  O8  1  0.000  0.691  0.150  1.0
  O  O9  1  0.000  0.699  0.656  1.0
  O  O10  1  0.000  0.301  0.344  1.0
  O  O11  1  0.000  0.309  0.850  1.0
[/CIF]
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The crystal structure described by Ti3NbO8 is Rutile-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Nb(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with eight equivalent Ti(1)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.986
_cell_length_b   4.728
_cell_length_c   9.459
_cell_angle_alpha   89.398
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.537
_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  0.497  0.241  1.0
  Ti  Ti1  1  0.500  0.503  0.759  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.500  0.788  0.394  1.0
  O  O5  1  0.500  0.808  0.904  1.0
  O  O6  1  0.500  0.192  0.096  1.0
  O  O7  1  0.500  0.212  0.606  1.0
  O  O8  1  0.000  0.691  0.150  1.0
  O  O9  1  0.000  0.699  0.656  1.0
  O  O10  1  0.000  0.301  0.344  1.0
  O  O11  1  0.000  0.309  0.850  1.0
[/CIF]
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