The material described by Ti5NbO12 is Rutile-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with five equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Nb(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ti5NbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.573
_cell_length_b   5.573
_cell_length_c   7.277
_cell_angle_alpha   71.217
_cell_angle_beta   71.217
_cell_angle_gamma   73.499
_symmetry_Int_Tables_number   1
_cell_volume   198.420
_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  0.662  0.662  0.840  1.0
  Ti  Ti1  1  0.338  0.338  0.671  1.0
  Ti  Ti2  1  0.662  0.662  0.329  1.0
  Ti  Ti3  1  0.338  0.338  0.160  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.632  0.028  0.669  1.0
  O  O7  1  0.972  0.368  0.331  1.0
  O  O8  1  0.231  0.231  0.965  1.0
  O  O9  1  0.898  0.898  0.295  1.0
  O  O10  1  0.565  0.565  0.629  1.0
  O  O11  1  0.102  0.102  0.705  1.0
  O  O12  1  0.769  0.769  0.035  1.0
  O  O13  1  0.435  0.435  0.371  1.0
  O  O14  1  0.696  0.304  0.000  1.0
  O  O15  1  0.028  0.632  0.669  1.0
  O  O16  1  0.368  0.972  0.331  1.0
  O  O17  1  0.304  0.696  0.000  1.0
[/CIF]
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The material described by Ti5NbO12 is Rutile-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with five equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with five equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with six equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. Nb(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with six equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Nb(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Ti5NbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.573
_cell_length_b   5.573
_cell_length_c   7.277
_cell_angle_alpha   71.217
_cell_angle_beta   71.217
_cell_angle_gamma   73.499
_symmetry_Int_Tables_number   1
_cell_volume   198.420
_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  0.662  0.662  0.840  1.0
  Ti  Ti1  1  0.338  0.338  0.671  1.0
  Ti  Ti2  1  0.662  0.662  0.329  1.0
  Ti  Ti3  1  0.338  0.338  0.160  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.632  0.028  0.669  1.0
  O  O7  1  0.972  0.368  0.331  1.0
  O  O8  1  0.231  0.231  0.965  1.0
  O  O9  1  0.898  0.898  0.295  1.0
  O  O10  1  0.565  0.565  0.629  1.0
  O  O11  1  0.102  0.102  0.705  1.0
  O  O12  1  0.769  0.769  0.035  1.0
  O  O13  1  0.435  0.435  0.371  1.0
  O  O14  1  0.696  0.304  0.000  1.0
  O  O15  1  0.028  0.632  0.669  1.0
  O  O16  1  0.368  0.972  0.331  1.0
  O  O17  1  0.304  0.696  0.000  1.0
[/CIF]
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