The material described by TiNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two 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 T-shaped geometry to two equivalent Ti(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_TiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.674
_cell_length_b   5.674
_cell_length_c   5.674
_cell_angle_alpha   139.286
_cell_angle_beta   139.286
_cell_angle_gamma   58.938
_symmetry_Int_Tables_number   1
_cell_volume   76.987
_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  0.750  0.250  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.543  0.043  0.500  1.0
  O  O3  1  0.208  0.208  0.000  1.0
  O  O4  1  0.957  0.457  0.500  1.0
  O  O5  1  0.792  0.792  0.000  1.0
[/CIF]
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The material described by TiNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two 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 T-shaped geometry to two equivalent Ti(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_TiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.674
_cell_length_b   5.674
_cell_length_c   5.674
_cell_angle_alpha   139.286
_cell_angle_beta   139.286
_cell_angle_gamma   58.938
_symmetry_Int_Tables_number   1
_cell_volume   76.987
_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  0.750  0.250  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.543  0.043  0.500  1.0
  O  O3  1  0.208  0.208  0.000  1.0
  O  O4  1  0.957  0.457  0.500  1.0
  O  O5  1  0.792  0.792  0.000  1.0
[/CIF]
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