The material described by TiNbO4 is Rutile-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Nb site, Nb(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the third Nb site, Nb(3) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Nb(1), and one Nb(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3), one Nb(2), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Nb(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3), one Nb(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.664
_cell_length_c   7.403
_cell_angle_alpha   70.902
_cell_angle_beta   70.902
_cell_angle_gamma   73.738
_symmetry_Int_Tables_number   1
_cell_volume   208.050
_cell_formula_units_Z   3
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  0.328  0.328  0.671  1.0
  Ti  Ti1  1  0.337  0.337  0.159  1.0
  Ti  Ti2  1  0.008  0.008  0.002  1.0
  Nb  Nb3  1  0.664  0.664  0.835  1.0
  Nb  Nb4  1  0.662  0.662  0.328  1.0
  Nb  Nb5  1  0.998  0.998  0.505  1.0
  O  O6  1  0.628  0.042  0.665  1.0
  O  O7  1  0.973  0.367  0.330  1.0
  O  O8  1  0.566  0.566  0.631  1.0
  O  O9  1  0.232  0.232  0.964  1.0
  O  O10  1  0.900  0.900  0.298  1.0
  O  O11  1  0.101  0.101  0.707  1.0
  O  O12  1  0.772  0.772  0.030  1.0
  O  O13  1  0.430  0.430  0.369  1.0
  O  O14  1  0.367  0.973  0.330  1.0
  O  O15  1  0.042  0.628  0.665  1.0
  O  O16  1  0.696  0.294  0.005  1.0
  O  O17  1  0.294  0.696  0.005  1.0
[/CIF]
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The material described by TiNbO4 is Rutile-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(6), one O(8), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. In the second Ti site, Ti(2) is bonded to one O(4), one O(8), two equivalent O(2), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share corners with two equivalent Nb(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(7), two equivalent O(1), and two equivalent O(9) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Nb site, Nb(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Nb(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the third Nb site, Nb(3) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(1), one Nb(1), and one Nb(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(2), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3), one Nb(2), and one Nb(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Nb(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3), one Nb(1), and one Nb(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.664
_cell_length_c   7.403
_cell_angle_alpha   70.902
_cell_angle_beta   70.902
_cell_angle_gamma   73.738
_symmetry_Int_Tables_number   1
_cell_volume   208.050
_cell_formula_units_Z   3
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  0.328  0.328  0.671  1.0
  Ti  Ti1  1  0.337  0.337  0.159  1.0
  Ti  Ti2  1  0.008  0.008  0.002  1.0
  Nb  Nb3  1  0.664  0.664  0.835  1.0
  Nb  Nb4  1  0.662  0.662  0.328  1.0
  Nb  Nb5  1  0.998  0.998  0.505  1.0
  O  O6  1  0.628  0.042  0.665  1.0
  O  O7  1  0.973  0.367  0.330  1.0
  O  O8  1  0.566  0.566  0.631  1.0
  O  O9  1  0.232  0.232  0.964  1.0
  O  O10  1  0.900  0.900  0.298  1.0
  O  O11  1  0.101  0.101  0.707  1.0
  O  O12  1  0.772  0.772  0.030  1.0
  O  O13  1  0.430  0.430  0.369  1.0
  O  O14  1  0.367  0.973  0.330  1.0
  O  O15  1  0.042  0.628  0.665  1.0
  O  O16  1  0.696  0.294  0.005  1.0
  O  O17  1  0.294  0.696  0.005  1.0
[/CIF]
.