The material structure described by Ca2Ti9O13 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. 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 10°. 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 octahedral tilt angles range from 0-12°. 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 range from 5-10°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. In the fifth Ti site, Ti(5) is bonded to one O(2), one O(7), two equivalent O(5), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-39°. There are seven inequivalent O sites. In the first O site, O(7) is bonded to one Ti(5), two equivalent Ti(1), and three equivalent Ti(3) atoms to form OTi6 octahedra that share corners with two equivalent O(6)CaTi5 octahedra, corners with two equivalent O(7)Ti6 octahedra,  a cornercorner with one O(5)Ca2Ti3 trigonal bipyramid, edges with five equivalent O(6)CaTi5 octahedra, edges with five equivalent O(7)Ti6 octahedra, and edges with two equivalent O(5)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the second 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)CaTi5 octahedra, edges with two equivalent O(1)Ti6 octahedra, edges with six equivalent O(3)CaTi5 octahedra, and edges with four equivalent O(4)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(4), and one Ti(5) atom. In the fourth O site, O(3) is bonded to one Ca(1), two equivalent Ti(4), and three equivalent Ti(2) atoms to form distorted OCaTi5 octahedra that share  a cornercorner with one O(6)CaTi5 octahedra, corners with two equivalent O(1)Ti6 octahedra, corners with two equivalent O(5)Ca2Ti3 trigonal bipyramids, corners with three equivalent O(4)Ca2Ti3 trigonal bipyramids, edges with three equivalent O(1)Ti6 octahedra, edges with four equivalent O(3)CaTi5 octahedra, and edges with three equivalent O(4)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-50°. In the fifth O site, O(4) is bonded to two equivalent Ca(1), one Ti(2), and two equivalent Ti(4) atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with two equivalent O(6)CaTi5 octahedra, corners with three equivalent O(3)CaTi5 octahedra, corners with two equivalent O(5)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(1)Ti6 octahedra, edges with three equivalent O(3)CaTi5 octahedra,  an edgeedge with one O(5)Ca2Ti3 trigonal bipyramid, and edges with two equivalent O(4)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-42°. In the sixth O site, O(5) is bonded to two equivalent Ca(1), one Ti(3), and two equivalent Ti(5) atoms to form distorted OCa2Ti3 trigonal bipyramids that share  a cornercorner with one O(7)Ti6 octahedra, corners with two equivalent O(3)CaTi5 octahedra, corners with two equivalent O(6)CaTi5 octahedra, corners with two equivalent O(4)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(7)Ti6 octahedra, edges with three equivalent O(6)CaTi5 octahedra,  an edgeedge with one O(4)Ca2Ti3 trigonal bipyramid, and edges with two equivalent O(5)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-41°. In the seventh O site, O(6) is bonded to one Ca(1), one Ti(1), two equivalent Ti(3), and two equivalent Ti(5) atoms to form distorted OCaTi5 octahedra that share  a cornercorner with one O(3)CaTi5 octahedra,  a cornercorner with one O(6)CaTi5 octahedra, corners with two equivalent O(7)Ti6 octahedra, corners with two equivalent O(4)Ca2Ti3 trigonal bipyramids, corners with two equivalent O(5)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(6)CaTi5 octahedra, edges with five equivalent O(7)Ti6 octahedra, and edges with three equivalent O(5)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Ti9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.203
_cell_length_c   16.717
_cell_angle_alpha   81.199
_cell_angle_beta   81.199
_cell_angle_gamma   34.068
_symmetry_Int_Tables_number   1
_cell_volume   250.248
_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
  Ca  Ca0  1  0.785  0.785  0.229  1.0
  Ca  Ca1  1  0.215  0.215  0.771  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.343  0.343  0.035  1.0
  Ti  Ti4  1  0.657  0.657  0.965  1.0
  Ti  Ti5  1  0.238  0.238  0.426  1.0
  Ti  Ti6  1  0.762  0.762  0.574  1.0
  Ti  Ti7  1  0.070  0.070  0.115  1.0
  Ti  Ti8  1  0.930  0.930  0.885  1.0
  Ti  Ti9  1  0.010  0.010  0.341  1.0
  Ti  Ti10  1  0.990  0.990  0.659  1.0
  O  O11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.105  0.105  0.230  1.0
  O  O13  1  0.895  0.895  0.770  1.0
  O  O14  1  0.715  0.715  0.087  1.0
  O  O15  1  0.285  0.285  0.913  1.0
  O  O16  1  0.426  0.426  0.141  1.0
  O  O17  1  0.574  0.574  0.859  1.0
  O  O18  1  0.376  0.376  0.318  1.0
  O  O19  1  0.624  0.624  0.682  1.0
  O  O20  1  0.631  0.631  0.378  1.0
  O  O21  1  0.369  0.369  0.622  1.0
  O  O22  1  0.879  0.879  0.453  1.0
  O  O23  1  0.121  0.121  0.547  1.0
[/CIF]
.
The material structure described by Ca2Ti9O13 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. 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 10°. 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 octahedral tilt angles range from 0-12°. 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 range from 5-10°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. In the fifth Ti site, Ti(5) is bonded to one O(2), one O(7), two equivalent O(5), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 5-39°. There are seven inequivalent O sites. In the first O site, O(7) is bonded to one Ti(5), two equivalent Ti(1), and three equivalent Ti(3) atoms to form OTi6 octahedra that share corners with two equivalent O(6)CaTi5 octahedra, corners with two equivalent O(7)Ti6 octahedra,  a cornercorner with one O(5)Ca2Ti3 trigonal bipyramid, edges with five equivalent O(6)CaTi5 octahedra, edges with five equivalent O(7)Ti6 octahedra, and edges with two equivalent O(5)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the second 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)CaTi5 octahedra, edges with two equivalent O(1)Ti6 octahedra, edges with six equivalent O(3)CaTi5 octahedra, and edges with four equivalent O(4)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(4), and one Ti(5) atom. In the fourth O site, O(3) is bonded to one Ca(1), two equivalent Ti(4), and three equivalent Ti(2) atoms to form distorted OCaTi5 octahedra that share  a cornercorner with one O(6)CaTi5 octahedra, corners with two equivalent O(1)Ti6 octahedra, corners with two equivalent O(5)Ca2Ti3 trigonal bipyramids, corners with three equivalent O(4)Ca2Ti3 trigonal bipyramids, edges with three equivalent O(1)Ti6 octahedra, edges with four equivalent O(3)CaTi5 octahedra, and edges with three equivalent O(4)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-50°. In the fifth O site, O(4) is bonded to two equivalent Ca(1), one Ti(2), and two equivalent Ti(4) atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with two equivalent O(6)CaTi5 octahedra, corners with three equivalent O(3)CaTi5 octahedra, corners with two equivalent O(5)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(1)Ti6 octahedra, edges with three equivalent O(3)CaTi5 octahedra,  an edgeedge with one O(5)Ca2Ti3 trigonal bipyramid, and edges with two equivalent O(4)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-42°. In the sixth O site, O(5) is bonded to two equivalent Ca(1), one Ti(3), and two equivalent Ti(5) atoms to form distorted OCa2Ti3 trigonal bipyramids that share  a cornercorner with one O(7)Ti6 octahedra, corners with two equivalent O(3)CaTi5 octahedra, corners with two equivalent O(6)CaTi5 octahedra, corners with two equivalent O(4)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(7)Ti6 octahedra, edges with three equivalent O(6)CaTi5 octahedra,  an edgeedge with one O(4)Ca2Ti3 trigonal bipyramid, and edges with two equivalent O(5)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-41°. In the seventh O site, O(6) is bonded to one Ca(1), one Ti(1), two equivalent Ti(3), and two equivalent Ti(5) atoms to form distorted OCaTi5 octahedra that share  a cornercorner with one O(3)CaTi5 octahedra,  a cornercorner with one O(6)CaTi5 octahedra, corners with two equivalent O(7)Ti6 octahedra, corners with two equivalent O(4)Ca2Ti3 trigonal bipyramids, corners with two equivalent O(5)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(6)CaTi5 octahedra, edges with five equivalent O(7)Ti6 octahedra, and edges with three equivalent O(5)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Ti9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.203
_cell_length_b   5.203
_cell_length_c   16.717
_cell_angle_alpha   81.199
_cell_angle_beta   81.199
_cell_angle_gamma   34.068
_symmetry_Int_Tables_number   1
_cell_volume   250.248
_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
  Ca  Ca0  1  0.785  0.785  0.229  1.0
  Ca  Ca1  1  0.215  0.215  0.771  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.343  0.343  0.035  1.0
  Ti  Ti4  1  0.657  0.657  0.965  1.0
  Ti  Ti5  1  0.238  0.238  0.426  1.0
  Ti  Ti6  1  0.762  0.762  0.574  1.0
  Ti  Ti7  1  0.070  0.070  0.115  1.0
  Ti  Ti8  1  0.930  0.930  0.885  1.0
  Ti  Ti9  1  0.010  0.010  0.341  1.0
  Ti  Ti10  1  0.990  0.990  0.659  1.0
  O  O11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.105  0.105  0.230  1.0
  O  O13  1  0.895  0.895  0.770  1.0
  O  O14  1  0.715  0.715  0.087  1.0
  O  O15  1  0.285  0.285  0.913  1.0
  O  O16  1  0.426  0.426  0.141  1.0
  O  O17  1  0.574  0.574  0.859  1.0
  O  O18  1  0.376  0.376  0.318  1.0
  O  O19  1  0.624  0.624  0.682  1.0
  O  O20  1  0.631  0.631  0.378  1.0
  O  O21  1  0.369  0.369  0.622  1.0
  O  O22  1  0.879  0.879  0.453  1.0
  O  O23  1  0.121  0.121  0.547  1.0
[/CIF]
.