The structure described by CaTiO3 crystallizes in the tetragonal I4/mcm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OCa4Ti2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.441
_cell_length_b   5.441
_cell_length_c   5.441
_cell_angle_alpha   120.845
_cell_angle_beta   120.845
_cell_angle_gamma   88.542
_symmetry_Int_Tables_number   1
_cell_volume   112.413
_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  0.250  0.750  0.500  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.809  0.309  0.117  1.0
  O  O5  1  0.309  0.191  0.500  1.0
  O  O6  1  0.691  0.809  0.500  1.0
  O  O7  1  0.191  0.691  0.883  1.0
  O  O8  1  0.750  0.750  0.000  1.0
  O  O9  1  0.250  0.250  0.000  1.0
[/CIF]
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The structure described by CaTiO3 crystallizes in the tetragonal I4/mcm space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OCa4Ti2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.441
_cell_length_b   5.441
_cell_length_c   5.441
_cell_angle_alpha   120.845
_cell_angle_beta   120.845
_cell_angle_gamma   88.542
_symmetry_Int_Tables_number   1
_cell_volume   112.413
_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  0.250  0.750  0.500  1.0
  Ca  Ca1  1  0.750  0.250  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.809  0.309  0.117  1.0
  O  O5  1  0.309  0.191  0.500  1.0
  O  O6  1  0.691  0.809  0.500  1.0
  O  O7  1  0.191  0.691  0.883  1.0
  O  O8  1  0.750  0.750  0.000  1.0
  O  O9  1  0.250  0.250  0.000  1.0
[/CIF]
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