The crystal structure described by TiNb3O6 crystallizes in the trigonal R-3 space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Nb(1)O5 square pyramids and edges with six equivalent Nb(1)O5 square pyramids. Nb(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form distorted NbO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with six equivalent Nb(1)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Nb(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 9°. 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 see-saw-like geometry to one Ti(1) and three equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_TiNb3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.679
_cell_length_b   6.679
_cell_length_c   6.679
_cell_angle_alpha   73.288
_cell_angle_beta   73.288
_cell_angle_gamma   73.288
_symmetry_Int_Tables_number   1
_cell_volume   266.384
_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  0.273  0.273  0.273  1.0
  Ti  Ti1  1  0.727  0.727  0.727  1.0
  Nb  Nb2  1  0.118  0.944  0.705  1.0
  Nb  Nb3  1  0.944  0.705  0.118  1.0
  Nb  Nb4  1  0.705  0.118  0.944  1.0
  Nb  Nb5  1  0.882  0.056  0.295  1.0
  Nb  Nb6  1  0.056  0.295  0.882  1.0
  Nb  Nb7  1  0.295  0.882  0.056  1.0
  O  O8  1  0.569  0.171  0.259  1.0
  O  O9  1  0.171  0.259  0.569  1.0
  O  O10  1  0.259  0.569  0.171  1.0
  O  O11  1  0.431  0.829  0.741  1.0
  O  O12  1  0.829  0.741  0.431  1.0
  O  O13  1  0.741  0.431  0.829  1.0
  O  O14  1  0.033  0.648  0.799  1.0
  O  O15  1  0.648  0.799  0.033  1.0
  O  O16  1  0.201  0.967  0.352  1.0
  O  O17  1  0.352  0.201  0.967  1.0
  O  O18  1  0.967  0.352  0.201  1.0
  O  O19  1  0.799  0.033  0.648  1.0
[/CIF]
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The crystal structure described by TiNb3O6 crystallizes in the trigonal R-3 space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted TiO6 octahedra that share corners with three equivalent Nb(1)O5 square pyramids and edges with six equivalent Nb(1)O5 square pyramids. Nb(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form distorted NbO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with six equivalent Nb(1)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, and  an edgeedge with one Nb(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 9°. 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 see-saw-like geometry to one Ti(1) and three equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_TiNb3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.679
_cell_length_b   6.679
_cell_length_c   6.679
_cell_angle_alpha   73.288
_cell_angle_beta   73.288
_cell_angle_gamma   73.288
_symmetry_Int_Tables_number   1
_cell_volume   266.384
_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  0.273  0.273  0.273  1.0
  Ti  Ti1  1  0.727  0.727  0.727  1.0
  Nb  Nb2  1  0.118  0.944  0.705  1.0
  Nb  Nb3  1  0.944  0.705  0.118  1.0
  Nb  Nb4  1  0.705  0.118  0.944  1.0
  Nb  Nb5  1  0.882  0.056  0.295  1.0
  Nb  Nb6  1  0.056  0.295  0.882  1.0
  Nb  Nb7  1  0.295  0.882  0.056  1.0
  O  O8  1  0.569  0.171  0.259  1.0
  O  O9  1  0.171  0.259  0.569  1.0
  O  O10  1  0.259  0.569  0.171  1.0
  O  O11  1  0.431  0.829  0.741  1.0
  O  O12  1  0.829  0.741  0.431  1.0
  O  O13  1  0.741  0.431  0.829  1.0
  O  O14  1  0.033  0.648  0.799  1.0
  O  O15  1  0.648  0.799  0.033  1.0
  O  O16  1  0.201  0.967  0.352  1.0
  O  O17  1  0.352  0.201  0.967  1.0
  O  O18  1  0.967  0.352  0.201  1.0
  O  O19  1  0.799  0.033  0.648  1.0
[/CIF]
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