The material structure described by CaTi4O6 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 two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), 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 0-10°. 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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) 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(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the second 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 corners with five 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 3-41°. In the third O site, O(3) is bonded to one Ca(1), two equivalent Ti(2), and three equivalent Ti(1) atoms to form distorted OCaTi5 octahedra that share  a cornercorner with one O(3)CaTi5 octahedra, corners with two equivalent O(1)Ti6 octahedra, corners with five equivalent O(2)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(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-50°. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_CaTi4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.188
_cell_length_b   5.188
_cell_length_c   15.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.601
_symmetry_Int_Tables_number   1
_cell_volume   230.123
_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  0.346  0.654  0.750  1.0
  Ca  Ca1  1  0.654  0.346  0.250  1.0
  Ti  Ti2  1  0.150  0.850  0.040  1.0
  Ti  Ti3  1  0.602  0.398  0.627  1.0
  Ti  Ti4  1  0.850  0.150  0.960  1.0
  Ti  Ti5  1  0.398  0.602  0.373  1.0
  Ti  Ti6  1  0.150  0.850  0.460  1.0
  Ti  Ti7  1  0.850  0.150  0.540  1.0
  Ti  Ti8  1  0.398  0.602  0.127  1.0
  Ti  Ti9  1  0.602  0.398  0.873  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.964  0.036  0.846  1.0
  O  O13  1  0.036  0.964  0.154  1.0
  O  O14  1  0.036  0.964  0.346  1.0
  O  O15  1  0.964  0.036  0.654  1.0
  O  O16  1  0.236  0.764  0.906  1.0
  O  O17  1  0.764  0.236  0.094  1.0
  O  O18  1  0.764  0.236  0.406  1.0
  O  O19  1  0.236  0.764  0.594  1.0
  O  O20  1  0.667  0.333  0.750  1.0
  O  O21  1  0.333  0.667  0.250  1.0
[/CIF]
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The material structure described by CaTi4O6 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 two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), 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 0-10°. 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 corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) 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(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the second 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 corners with five 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 3-41°. In the third O site, O(3) is bonded to one Ca(1), two equivalent Ti(2), and three equivalent Ti(1) atoms to form distorted OCaTi5 octahedra that share  a cornercorner with one O(3)CaTi5 octahedra, corners with two equivalent O(1)Ti6 octahedra, corners with five equivalent O(2)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(2)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-50°. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_CaTi4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.188
_cell_length_b   5.188
_cell_length_c   15.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.601
_symmetry_Int_Tables_number   1
_cell_volume   230.123
_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  0.346  0.654  0.750  1.0
  Ca  Ca1  1  0.654  0.346  0.250  1.0
  Ti  Ti2  1  0.150  0.850  0.040  1.0
  Ti  Ti3  1  0.602  0.398  0.627  1.0
  Ti  Ti4  1  0.850  0.150  0.960  1.0
  Ti  Ti5  1  0.398  0.602  0.373  1.0
  Ti  Ti6  1  0.150  0.850  0.460  1.0
  Ti  Ti7  1  0.850  0.150  0.540  1.0
  Ti  Ti8  1  0.398  0.602  0.127  1.0
  Ti  Ti9  1  0.602  0.398  0.873  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.964  0.036  0.846  1.0
  O  O13  1  0.036  0.964  0.154  1.0
  O  O14  1  0.036  0.964  0.346  1.0
  O  O15  1  0.964  0.036  0.654  1.0
  O  O16  1  0.236  0.764  0.906  1.0
  O  O17  1  0.764  0.236  0.094  1.0
  O  O18  1  0.764  0.236  0.406  1.0
  O  O19  1  0.236  0.764  0.594  1.0
  O  O20  1  0.667  0.333  0.750  1.0
  O  O21  1  0.333  0.667  0.250  1.0
[/CIF]
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