The compound described by CaTi2O4 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-36°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Ti(1) atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with four equivalent O(3)Ca2Ti4 octahedra, corners with two equivalent O(1)Ca2Ti3 trigonal bipyramids, edges with three equivalent O(3)Ca2Ti4 octahedra, and edges with five equivalent O(1)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-42°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and four equivalent Ti(1) atoms to form distorted OCa2Ti4 octahedra that share corners with two equivalent O(3)Ca2Ti4 octahedra, corners with eight equivalent O(1)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(3)Ca2Ti4 octahedra, and edges with six equivalent O(1)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF file [CIF]
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.148
_cell_length_b   5.148
_cell_length_c   10.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.212
_symmetry_Int_Tables_number   1
_cell_volume   153.414
_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  0.620  0.380  0.750  1.0
  Ca  Ca1  1  0.380  0.620  0.250  1.0
  Ti  Ti2  1  0.124  0.876  0.065  1.0
  Ti  Ti3  1  0.876  0.124  0.935  1.0
  Ti  Ti4  1  0.124  0.876  0.435  1.0
  Ti  Ti5  1  0.876  0.124  0.565  1.0
  O  O6  1  0.767  0.233  0.393  1.0
  O  O7  1  0.233  0.767  0.607  1.0
  O  O8  1  0.233  0.767  0.893  1.0
  O  O9  1  0.767  0.233  0.107  1.0
  O  O10  1  0.062  0.938  0.250  1.0
  O  O11  1  0.938  0.062  0.750  1.0
  O  O12  1  0.500  0.500  0.000  1.0
  O  O13  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by CaTi2O4 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-36°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Ti(1) atoms to form distorted OCa2Ti3 trigonal bipyramids that share corners with four equivalent O(3)Ca2Ti4 octahedra, corners with two equivalent O(1)Ca2Ti3 trigonal bipyramids, edges with three equivalent O(3)Ca2Ti4 octahedra, and edges with five equivalent O(1)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-42°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and four equivalent Ti(1) atoms to form distorted OCa2Ti4 octahedra that share corners with two equivalent O(3)Ca2Ti4 octahedra, corners with eight equivalent O(1)Ca2Ti3 trigonal bipyramids, edges with two equivalent O(3)Ca2Ti4 octahedra, and edges with six equivalent O(1)Ca2Ti3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. is represented by the CIF file [CIF]
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.148
_cell_length_b   5.148
_cell_length_c   10.148
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.212
_symmetry_Int_Tables_number   1
_cell_volume   153.414
_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  0.620  0.380  0.750  1.0
  Ca  Ca1  1  0.380  0.620  0.250  1.0
  Ti  Ti2  1  0.124  0.876  0.065  1.0
  Ti  Ti3  1  0.876  0.124  0.935  1.0
  Ti  Ti4  1  0.124  0.876  0.435  1.0
  Ti  Ti5  1  0.876  0.124  0.565  1.0
  O  O6  1  0.767  0.233  0.393  1.0
  O  O7  1  0.233  0.767  0.607  1.0
  O  O8  1  0.233  0.767  0.893  1.0
  O  O9  1  0.767  0.233  0.107  1.0
  O  O10  1  0.062  0.938  0.250  1.0
  O  O11  1  0.938  0.062  0.750  1.0
  O  O12  1  0.500  0.500  0.000  1.0
  O  O13  1  0.500  0.500  0.500  1.0
[/CIF]
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