The compound described by CaTi5O7 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-38°. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Ca(1), one Ti(3), two equivalent Ti(1), and two equivalent Ti(2) atoms to form distorted OCaTi5 octahedra that share corners with two equivalent O(3)CaTi5 octahedra, corners with two equivalent O(1)Ti6 octahedra, corners with four equivalent O(2)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(3)CaTi5 octahedra, edges with five equivalent O(1)Ti6 octahedra, and edges with three equivalent O(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-49°. In the second O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(2) atoms. In the third O site, O(1) is bonded to one Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form OTi6 octahedra that share corners with two equivalent O(3)CaTi5 octahedra, corners with two equivalent O(1)Ti6 octahedra,  a cornercorner with one O(2)Ca2Ti3 trigonal bipyramid, edges with five equivalent O(3)CaTi5 octahedra, edges with five equivalent O(1)Ti6 octahedra, and edges with two equivalent O(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the fourth O site, O(2) is bonded to two equivalent Ca(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OCa2Ti3 trigonal bipyramids that share  a cornercorner with one O(1)Ti6 octahedra, corners with four equivalent O(3)CaTi5 octahedra, corners with two equivalent O(2)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(1)Ti6 octahedra, edges with three equivalent O(3)CaTi5 octahedra, and edges with three equivalent O(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-41°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.201
_cell_length_b   5.201
_cell_length_c   17.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.052
_symmetry_Int_Tables_number   1
_cell_volume   269.210
_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
  Ca  Ca0  1  0.208  0.792  0.750  1.0
  Ca  Ca1  1  0.792  0.208  0.250  1.0
  Ti  Ti2  1  0.715  0.285  0.569  1.0
  Ti  Ti3  1  0.536  0.464  0.146  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.464  0.536  0.854  1.0
  Ti  Ti7  1  0.285  0.715  0.431  1.0
  Ti  Ti8  1  0.285  0.715  0.069  1.0
  Ti  Ti9  1  0.715  0.285  0.931  1.0
  Ti  Ti10  1  0.464  0.536  0.646  1.0
  Ti  Ti11  1  0.536  0.464  0.354  1.0
  O  O12  1  0.363  0.637  0.957  1.0
  O  O13  1  0.637  0.363  0.043  1.0
  O  O14  1  0.637  0.363  0.457  1.0
  O  O15  1  0.363  0.637  0.543  1.0
  O  O16  1  0.824  0.176  0.832  1.0
  O  O17  1  0.176  0.824  0.168  1.0
  O  O18  1  0.176  0.824  0.332  1.0
  O  O19  1  0.824  0.176  0.668  1.0
  O  O20  1  0.097  0.903  0.886  1.0
  O  O21  1  0.903  0.097  0.114  1.0
  O  O22  1  0.903  0.097  0.386  1.0
  O  O23  1  0.097  0.903  0.614  1.0
  O  O24  1  0.528  0.472  0.750  1.0
  O  O25  1  0.472  0.528  0.250  1.0
[/CIF]
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The compound described by CaTi5O7 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 7-38°. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Ca(1), one Ti(3), two equivalent Ti(1), and two equivalent Ti(2) atoms to form distorted OCaTi5 octahedra that share corners with two equivalent O(3)CaTi5 octahedra, corners with two equivalent O(1)Ti6 octahedra, corners with four equivalent O(2)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(3)CaTi5 octahedra, edges with five equivalent O(1)Ti6 octahedra, and edges with three equivalent O(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-49°. In the second O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(2) atoms. In the third O site, O(1) is bonded to one Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form OTi6 octahedra that share corners with two equivalent O(3)CaTi5 octahedra, corners with two equivalent O(1)Ti6 octahedra,  a cornercorner with one O(2)Ca2Ti3 trigonal bipyramid, edges with five equivalent O(3)CaTi5 octahedra, edges with five equivalent O(1)Ti6 octahedra, and edges with two equivalent O(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-12°. In the fourth O site, O(2) is bonded to two equivalent Ca(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OCa2Ti3 trigonal bipyramids that share  a cornercorner with one O(1)Ti6 octahedra, corners with four equivalent O(3)CaTi5 octahedra, corners with two equivalent O(2)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(1)Ti6 octahedra, edges with three equivalent O(3)CaTi5 octahedra, and edges with three equivalent O(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-41°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi5O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.201
_cell_length_b   5.201
_cell_length_c   17.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.052
_symmetry_Int_Tables_number   1
_cell_volume   269.210
_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
  Ca  Ca0  1  0.208  0.792  0.750  1.0
  Ca  Ca1  1  0.792  0.208  0.250  1.0
  Ti  Ti2  1  0.715  0.285  0.569  1.0
  Ti  Ti3  1  0.536  0.464  0.146  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.464  0.536  0.854  1.0
  Ti  Ti7  1  0.285  0.715  0.431  1.0
  Ti  Ti8  1  0.285  0.715  0.069  1.0
  Ti  Ti9  1  0.715  0.285  0.931  1.0
  Ti  Ti10  1  0.464  0.536  0.646  1.0
  Ti  Ti11  1  0.536  0.464  0.354  1.0
  O  O12  1  0.363  0.637  0.957  1.0
  O  O13  1  0.637  0.363  0.043  1.0
  O  O14  1  0.637  0.363  0.457  1.0
  O  O15  1  0.363  0.637  0.543  1.0
  O  O16  1  0.824  0.176  0.832  1.0
  O  O17  1  0.176  0.824  0.168  1.0
  O  O18  1  0.176  0.824  0.332  1.0
  O  O19  1  0.824  0.176  0.668  1.0
  O  O20  1  0.097  0.903  0.886  1.0
  O  O21  1  0.903  0.097  0.114  1.0
  O  O22  1  0.903  0.097  0.386  1.0
  O  O23  1  0.097  0.903  0.614  1.0
  O  O24  1  0.528  0.472  0.750  1.0
  O  O25  1  0.472  0.528  0.250  1.0
[/CIF]
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