The material described by Ti3NbO8 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(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Nb(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ti(3) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(2) 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(1), one Ti(2), and one Nb(1) 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(1) atom. is represented by the CIF card [CIF]
data_Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.897
_cell_length_b   9.897
_cell_length_c   4.718
_cell_angle_alpha   89.574
_cell_angle_beta   89.574
_cell_angle_gamma   35.274
_symmetry_Int_Tables_number   1
_cell_volume   266.892
_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  0.371  0.371  0.505  1.0
  Ti  Ti1  1  0.629  0.629  0.495  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.262  0.738  0.000  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.738  0.262  0.000  1.0
  Nb  Nb6  1  0.122  0.122  0.504  1.0
  Nb  Nb7  1  0.878  0.878  0.496  1.0
  O  O8  1  0.950  0.950  0.194  1.0
  O  O9  1  0.450  0.450  0.196  1.0
  O  O10  1  0.199  0.199  0.192  1.0
  O  O11  1  0.700  0.700  0.198  1.0
  O  O12  1  0.080  0.566  0.303  1.0
  O  O13  1  0.822  0.325  0.304  1.0
  O  O14  1  0.566  0.080  0.303  1.0
  O  O15  1  0.325  0.822  0.304  1.0
  O  O16  1  0.178  0.675  0.696  1.0
  O  O17  1  0.434  0.920  0.697  1.0
  O  O18  1  0.920  0.434  0.697  1.0
  O  O19  1  0.675  0.178  0.696  1.0
  O  O20  1  0.050  0.050  0.806  1.0
  O  O21  1  0.550  0.550  0.804  1.0
  O  O22  1  0.300  0.300  0.802  1.0
  O  O23  1  0.801  0.801  0.808  1.0
[/CIF]
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The material described by Ti3NbO8 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(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. Nb(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ti(3) and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(2) 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(1), one Ti(2), and one Nb(1) 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(1) atom. is represented by the CIF card [CIF]
data_Ti3NbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.897
_cell_length_b   9.897
_cell_length_c   4.718
_cell_angle_alpha   89.574
_cell_angle_beta   89.574
_cell_angle_gamma   35.274
_symmetry_Int_Tables_number   1
_cell_volume   266.892
_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  0.371  0.371  0.505  1.0
  Ti  Ti1  1  0.629  0.629  0.495  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.262  0.738  0.000  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.738  0.262  0.000  1.0
  Nb  Nb6  1  0.122  0.122  0.504  1.0
  Nb  Nb7  1  0.878  0.878  0.496  1.0
  O  O8  1  0.950  0.950  0.194  1.0
  O  O9  1  0.450  0.450  0.196  1.0
  O  O10  1  0.199  0.199  0.192  1.0
  O  O11  1  0.700  0.700  0.198  1.0
  O  O12  1  0.080  0.566  0.303  1.0
  O  O13  1  0.822  0.325  0.304  1.0
  O  O14  1  0.566  0.080  0.303  1.0
  O  O15  1  0.325  0.822  0.304  1.0
  O  O16  1  0.178  0.675  0.696  1.0
  O  O17  1  0.434  0.920  0.697  1.0
  O  O18  1  0.920  0.434  0.697  1.0
  O  O19  1  0.675  0.178  0.696  1.0
  O  O20  1  0.050  0.050  0.806  1.0
  O  O21  1  0.550  0.550  0.804  1.0
  O  O22  1  0.300  0.300  0.802  1.0
  O  O23  1  0.801  0.801  0.808  1.0
[/CIF]
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