The material structure described by Ti3NbO8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   5.974
_cell_length_c   9.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   290.616
_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  0.663  0.831  0.214  1.0
  Ti  Ti1  1  0.337  0.169  0.714  1.0
  Ti  Ti2  1  0.831  0.169  0.714  1.0
  Ti  Ti3  1  0.169  0.831  0.214  1.0
  Ti  Ti4  1  0.169  0.337  0.214  1.0
  Ti  Ti5  1  0.831  0.663  0.714  1.0
  Nb  Nb6  1  0.333  0.667  0.491  1.0
  Nb  Nb7  1  0.667  0.333  0.991  1.0
  O  O8  1  0.169  0.831  0.600  1.0
  O  O9  1  0.043  0.521  0.336  1.0
  O  O10  1  0.333  0.667  0.106  1.0
  O  O11  1  0.000  0.000  0.309  1.0
  O  O12  1  0.000  0.000  0.809  1.0
  O  O13  1  0.169  0.339  0.600  1.0
  O  O14  1  0.479  0.957  0.336  1.0
  O  O15  1  0.479  0.521  0.336  1.0
  O  O16  1  0.339  0.169  0.100  1.0
  O  O17  1  0.661  0.831  0.600  1.0
  O  O18  1  0.521  0.479  0.836  1.0
  O  O19  1  0.521  0.043  0.836  1.0
  O  O20  1  0.667  0.333  0.606  1.0
  O  O21  1  0.831  0.661  0.100  1.0
  O  O22  1  0.957  0.479  0.836  1.0
  O  O23  1  0.831  0.169  0.100  1.0
[/CIF]
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The material structure described by Ti3NbO8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ti(1) and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   5.974
_cell_length_c   9.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   290.616
_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  0.663  0.831  0.214  1.0
  Ti  Ti1  1  0.337  0.169  0.714  1.0
  Ti  Ti2  1  0.831  0.169  0.714  1.0
  Ti  Ti3  1  0.169  0.831  0.214  1.0
  Ti  Ti4  1  0.169  0.337  0.214  1.0
  Ti  Ti5  1  0.831  0.663  0.714  1.0
  Nb  Nb6  1  0.333  0.667  0.491  1.0
  Nb  Nb7  1  0.667  0.333  0.991  1.0
  O  O8  1  0.169  0.831  0.600  1.0
  O  O9  1  0.043  0.521  0.336  1.0
  O  O10  1  0.333  0.667  0.106  1.0
  O  O11  1  0.000  0.000  0.309  1.0
  O  O12  1  0.000  0.000  0.809  1.0
  O  O13  1  0.169  0.339  0.600  1.0
  O  O14  1  0.479  0.957  0.336  1.0
  O  O15  1  0.479  0.521  0.336  1.0
  O  O16  1  0.339  0.169  0.100  1.0
  O  O17  1  0.661  0.831  0.600  1.0
  O  O18  1  0.521  0.479  0.836  1.0
  O  O19  1  0.521  0.043  0.836  1.0
  O  O20  1  0.667  0.333  0.606  1.0
  O  O21  1  0.831  0.661  0.100  1.0
  O  O22  1  0.957  0.479  0.836  1.0
  O  O23  1  0.831  0.169  0.100  1.0
[/CIF]
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