The compound described by CaTi2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. Ca(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CaO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with three equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ti(1), one Ti(3), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ti(1), one Ti(2), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one Ti(1), one Ti(2), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ti(2), one Ti(3), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. is represented by the CIF card [CIF]
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   6.277
_cell_length_c   6.281
_cell_angle_alpha   90.083
_cell_angle_beta   119.995
_cell_angle_gamma   119.919
_symmetry_Int_Tables_number   1
_cell_volume   175.318
_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  0.249  0.125  0.875  1.0
  Ca  Ca1  1  0.751  0.875  0.125  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  1.000  0.500  0.000  1.0
  Ti  Ti5  1  1.000  0.500  0.500  1.0
  O  O6  1  0.035  0.733  0.267  1.0
  O  O7  1  0.466  0.733  0.698  1.0
  O  O8  1  0.465  0.732  0.266  1.0
  O  O9  1  0.965  0.698  0.733  1.0
  O  O10  1  0.535  0.268  0.734  1.0
  O  O11  1  0.534  0.267  0.302  1.0
  O  O12  1  0.035  0.302  0.267  1.0
  O  O13  1  0.965  0.267  0.733  1.0
[/CIF]
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The compound described by CaTi2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. Ca(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form CaO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with three equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ti(1), one Ti(3), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ti(1), one Ti(2), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one Ti(1), one Ti(2), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ti(2), one Ti(3), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. is represented by the CIF card [CIF]
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.285
_cell_length_b   6.277
_cell_length_c   6.281
_cell_angle_alpha   90.083
_cell_angle_beta   119.995
_cell_angle_gamma   119.919
_symmetry_Int_Tables_number   1
_cell_volume   175.318
_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  0.249  0.125  0.875  1.0
  Ca  Ca1  1  0.751  0.875  0.125  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Ti  Ti4  1  1.000  0.500  0.000  1.0
  Ti  Ti5  1  1.000  0.500  0.500  1.0
  O  O6  1  0.035  0.733  0.267  1.0
  O  O7  1  0.466  0.733  0.698  1.0
  O  O8  1  0.465  0.732  0.266  1.0
  O  O9  1  0.965  0.698  0.733  1.0
  O  O10  1  0.535  0.268  0.734  1.0
  O  O11  1  0.534  0.267  0.302  1.0
  O  O12  1  0.035  0.302  0.267  1.0
  O  O13  1  0.965  0.267  0.733  1.0
[/CIF]
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