The compound described by Ti9O13 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(6) and four equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to one O(5), two equivalent O(6), and three equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(5), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(4) and four equivalent Ti(2) atoms to form OTi6 octahedra that share corners with four equivalent O(3)Ti5 square pyramids, edges with two equivalent O(1)Ti6 octahedra, and edges with six equivalent O(3)Ti5 square pyramids. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(4) and one Ti(5) atom. In the third O site, O(3) is bonded to two equivalent Ti(4) and three equivalent Ti(2) atoms to form OTi5 square pyramids that share corners with two equivalent O(1)Ti6 octahedra, edges with three equivalent O(1)Ti6 octahedra, and edges with four equivalent O(3)Ti5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(5) atoms. In the sixth O site, O(6) is bonded to one Ti(1), two equivalent Ti(3), and two equivalent Ti(5) atoms to form a mixture of corner and edge-sharing OTi5 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Ti(1) and three equivalent Ti(3) atoms to form a mixture of distorted corner and edge-sharing OTi5 square pyramids. is represented by the CIF file [CIF]
data_Ti9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.119
_cell_length_b   5.119
_cell_length_c   17.751
_cell_angle_alpha   81.879
_cell_angle_beta   81.879
_cell_angle_gamma   33.128
_symmetry_Int_Tables_number   1
_cell_volume   251.487
_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
  Ti  Ti1  1  0.344  0.344  0.037  1.0
  Ti  Ti2  1  0.656  0.656  0.963  1.0
  Ti  Ti3  1  0.243  0.243  0.423  1.0
  Ti  Ti4  1  0.757  0.757  0.577  1.0
  Ti  Ti5  1  0.068  0.068  0.128  1.0
  Ti  Ti6  1  0.932  0.932  0.872  1.0
  Ti  Ti7  1  0.018  0.018  0.325  1.0
  Ti  Ti8  1  0.982  0.982  0.675  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.098  0.098  0.228  1.0
  O  O11  1  0.902  0.902  0.772  1.0
  O  O12  1  0.702  0.702  0.080  1.0
  O  O13  1  0.298  0.298  0.920  1.0
  O  O14  1  0.434  0.434  0.131  1.0
  O  O15  1  0.566  0.566  0.869  1.0
  O  O16  1  0.381  0.381  0.330  1.0
  O  O17  1  0.619  0.619  0.670  1.0
  O  O18  1  0.615  0.615  0.384  1.0
  O  O19  1  0.385  0.385  0.616  1.0
  O  O20  1  0.870  0.870  0.464  1.0
  O  O21  1  0.130  0.130  0.536  1.0
[/CIF]
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The compound described by Ti9O13 crystallizes in the monoclinic C2/m space group. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(6) and four equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to one O(5), two equivalent O(6), and three equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. In the fifth Ti site, Ti(5) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(5), and two equivalent O(6) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(4) and four equivalent Ti(2) atoms to form OTi6 octahedra that share corners with four equivalent O(3)Ti5 square pyramids, edges with two equivalent O(1)Ti6 octahedra, and edges with six equivalent O(3)Ti5 square pyramids. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(4) and one Ti(5) atom. In the third O site, O(3) is bonded to two equivalent Ti(4) and three equivalent Ti(2) atoms to form OTi5 square pyramids that share corners with two equivalent O(1)Ti6 octahedra, edges with three equivalent O(1)Ti6 octahedra, and edges with four equivalent O(3)Ti5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(5) atoms. In the sixth O site, O(6) is bonded to one Ti(1), two equivalent Ti(3), and two equivalent Ti(5) atoms to form a mixture of corner and edge-sharing OTi5 trigonal bipyramids. In the seventh O site, O(7) is bonded to two equivalent Ti(1) and three equivalent Ti(3) atoms to form a mixture of distorted corner and edge-sharing OTi5 square pyramids. is represented by the CIF file [CIF]
data_Ti9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.119
_cell_length_b   5.119
_cell_length_c   17.751
_cell_angle_alpha   81.879
_cell_angle_beta   81.879
_cell_angle_gamma   33.128
_symmetry_Int_Tables_number   1
_cell_volume   251.487
_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
  Ti  Ti1  1  0.344  0.344  0.037  1.0
  Ti  Ti2  1  0.656  0.656  0.963  1.0
  Ti  Ti3  1  0.243  0.243  0.423  1.0
  Ti  Ti4  1  0.757  0.757  0.577  1.0
  Ti  Ti5  1  0.068  0.068  0.128  1.0
  Ti  Ti6  1  0.932  0.932  0.872  1.0
  Ti  Ti7  1  0.018  0.018  0.325  1.0
  Ti  Ti8  1  0.982  0.982  0.675  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.098  0.098  0.228  1.0
  O  O11  1  0.902  0.902  0.772  1.0
  O  O12  1  0.702  0.702  0.080  1.0
  O  O13  1  0.298  0.298  0.920  1.0
  O  O14  1  0.434  0.434  0.131  1.0
  O  O15  1  0.566  0.566  0.869  1.0
  O  O16  1  0.381  0.381  0.330  1.0
  O  O17  1  0.619  0.619  0.670  1.0
  O  O18  1  0.615  0.615  0.384  1.0
  O  O19  1  0.385  0.385  0.616  1.0
  O  O20  1  0.870  0.870  0.464  1.0
  O  O21  1  0.130  0.130  0.536  1.0
[/CIF]
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