The material described by CaTi2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent O(1) atoms to form CaO4 tetrahedra that share corners with twelve equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. O(1) is bonded to one Ca(1) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.312
_cell_length_b   6.312
_cell_length_c   6.312
_cell_angle_alpha   121.116
_cell_angle_beta   121.116
_cell_angle_gamma   88.077
_symmetry_Int_Tables_number   1
_cell_volume   174.696
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.875  0.125  0.250  1.0
  Ti  Ti3  1  0.375  0.125  0.250  1.0
  Ti  Ti4  1  0.875  0.625  0.750  1.0
  Ti  Ti5  1  0.875  0.125  0.750  1.0
  O  O6  1  0.676  0.896  0.780  1.0
  O  O7  1  0.104  0.884  0.780  1.0
  O  O8  1  0.104  0.324  0.220  1.0
  O  O9  1  0.074  0.354  0.720  1.0
  O  O10  1  0.634  0.354  0.280  1.0
  O  O11  1  0.646  0.366  0.720  1.0
  O  O12  1  0.116  0.896  0.220  1.0
  O  O13  1  0.646  0.926  0.280  1.0
[/CIF]
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The material described by CaTi2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent O(1) atoms to form CaO4 tetrahedra that share corners with twelve equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. O(1) is bonded to one Ca(1) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.312
_cell_length_b   6.312
_cell_length_c   6.312
_cell_angle_alpha   121.116
_cell_angle_beta   121.116
_cell_angle_gamma   88.077
_symmetry_Int_Tables_number   1
_cell_volume   174.696
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.875  0.125  0.250  1.0
  Ti  Ti3  1  0.375  0.125  0.250  1.0
  Ti  Ti4  1  0.875  0.625  0.750  1.0
  Ti  Ti5  1  0.875  0.125  0.750  1.0
  O  O6  1  0.676  0.896  0.780  1.0
  O  O7  1  0.104  0.884  0.780  1.0
  O  O8  1  0.104  0.324  0.220  1.0
  O  O9  1  0.074  0.354  0.720  1.0
  O  O10  1  0.634  0.354  0.280  1.0
  O  O11  1  0.646  0.366  0.720  1.0
  O  O12  1  0.116  0.896  0.220  1.0
  O  O13  1  0.646  0.926  0.280  1.0
[/CIF]
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