The crystal structure described by CaTiO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(2), one Ti(1), and two equivalent Ti(2) atoms to form distorted edge-sharing OCa2Ti3 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_CaTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.987
_cell_length_b   8.438
_cell_length_c   9.041
_cell_angle_alpha   85.821
_cell_angle_beta   80.760
_cell_angle_gamma   79.798
_symmetry_Int_Tables_number   1
_cell_volume   221.139
_cell_formula_units_Z   4
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  0.394  0.559  0.263  1.0
  Ca  Ca1  1  0.606  0.441  0.737  1.0
  Ca  Ca2  1  0.826  0.236  0.072  1.0
  Ca  Ca3  1  0.174  0.764  0.928  1.0
  Ti  Ti4  1  0.861  0.807  0.587  1.0
  Ti  Ti5  1  0.564  0.917  0.283  1.0
  Ti  Ti6  1  0.436  0.083  0.717  1.0
  Ti  Ti7  1  0.139  0.193  0.413  1.0
  O  O8  1  0.596  0.247  0.556  1.0
  O  O9  1  0.816  0.923  0.798  1.0
  O  O10  1  0.184  0.077  0.202  1.0
  O  O11  1  0.404  0.753  0.444  1.0
  O  O12  1  0.226  0.649  0.703  1.0
  O  O13  1  0.037  0.770  0.185  1.0
  O  O14  1  0.774  0.351  0.297  1.0
  O  O15  1  0.963  0.230  0.815  1.0
[/CIF]
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The crystal structure described by CaTiO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(2), one Ti(1), and two equivalent Ti(2) atoms to form distorted edge-sharing OCa2Ti3 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_CaTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.987
_cell_length_b   8.438
_cell_length_c   9.041
_cell_angle_alpha   85.821
_cell_angle_beta   80.760
_cell_angle_gamma   79.798
_symmetry_Int_Tables_number   1
_cell_volume   221.139
_cell_formula_units_Z   4
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  0.394  0.559  0.263  1.0
  Ca  Ca1  1  0.606  0.441  0.737  1.0
  Ca  Ca2  1  0.826  0.236  0.072  1.0
  Ca  Ca3  1  0.174  0.764  0.928  1.0
  Ti  Ti4  1  0.861  0.807  0.587  1.0
  Ti  Ti5  1  0.564  0.917  0.283  1.0
  Ti  Ti6  1  0.436  0.083  0.717  1.0
  Ti  Ti7  1  0.139  0.193  0.413  1.0
  O  O8  1  0.596  0.247  0.556  1.0
  O  O9  1  0.816  0.923  0.798  1.0
  O  O10  1  0.184  0.077  0.202  1.0
  O  O11  1  0.404  0.753  0.444  1.0
  O  O12  1  0.226  0.649  0.703  1.0
  O  O13  1  0.037  0.770  0.185  1.0
  O  O14  1  0.774  0.351  0.297  1.0
  O  O15  1  0.963  0.230  0.815  1.0
[/CIF]
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