The compound described by TiNbO4 is Rutile-derived structured and crystallizes in the orthorhombic Cmmm space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Nb(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. Nb(1) is bonded to two equivalent O(2) 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 46-49°. 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 trigonal planar geometry to two equivalent Ti(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_TiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.803
_cell_length_b   4.803
_cell_length_c   2.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.274
_symmetry_Int_Tables_number   1
_cell_volume   68.945
_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  0.500  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.209  0.791  0.500  1.0
  O  O3  1  0.791  0.209  0.500  1.0
  O  O4  1  0.304  0.304  0.000  1.0
  O  O5  1  0.696  0.696  0.000  1.0
[/CIF]
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The compound described by TiNbO4 is Rutile-derived structured and crystallizes in the orthorhombic Cmmm space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Nb(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. Nb(1) is bonded to two equivalent O(2) 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 46-49°. 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 trigonal planar geometry to two equivalent Ti(1) and one Nb(1) atom. is represented by the CIF file [CIF]
data_TiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.803
_cell_length_b   4.803
_cell_length_c   2.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   91.274
_symmetry_Int_Tables_number   1
_cell_volume   68.945
_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  0.500  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  O  O2  1  0.209  0.791  0.500  1.0
  O  O3  1  0.791  0.209  0.500  1.0
  O  O4  1  0.304  0.304  0.000  1.0
  O  O5  1  0.696  0.696  0.000  1.0
[/CIF]
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