The material 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 to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted edge, face, and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 20-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) 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 to three equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form OCa3Ti3 octahedra that share corners with two equivalent O(3)Ca4Ti square pyramids, corners with four equivalent O(2)Ca2Ti3 square pyramids,  a cornercorner with one O(4)Ca3Ti2 trigonal bipyramid, edges with four equivalent O(1)Ca3Ti3 octahedra, edges with three equivalent O(3)Ca4Ti square pyramids, and edges with two equivalent O(4)Ca3Ti2 trigonal bipyramids. 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 OCa2Ti3 square pyramids that share corners with four equivalent O(1)Ca3Ti3 octahedra, corners with two equivalent O(3)Ca4Ti square pyramids, corners with four equivalent O(4)Ca3Ti2 trigonal bipyramids, edges with two equivalent O(2)Ca2Ti3 square pyramids, edges with two equivalent O(4)Ca3Ti2 trigonal bipyramids, and  a faceface with one O(3)Ca4Ti square pyramid. The corner-sharing octahedral tilt angles range from 46-50°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Ti(1) atom to form distorted OCa4Ti square pyramids that share corners with two equivalent O(1)Ca3Ti3 octahedra, corners with two equivalent O(2)Ca2Ti3 square pyramids, corners with four equivalent O(4)Ca3Ti2 trigonal bipyramids, edges with three equivalent O(1)Ca3Ti3 octahedra, edges with two equivalent O(3)Ca4Ti square pyramids,  an edgeedge with one O(4)Ca3Ti2 trigonal bipyramid, and  a faceface with one O(2)Ca2Ti3 square pyramid. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and two equivalent Ti(2) atoms to form distorted OCa3Ti2 trigonal bipyramids that share  a cornercorner with one O(1)Ca3Ti3 octahedra, corners with four equivalent O(2)Ca2Ti3 square pyramids, corners with four equivalent O(3)Ca4Ti square pyramids, edges with two equivalent O(1)Ca3Ti3 octahedra,  an edgeedge with one O(3)Ca4Ti square pyramid, edges with two equivalent O(2)Ca2Ti3 square pyramids, and edges with two equivalent O(4)Ca3Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_CaTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.027
_cell_length_b   8.339
_cell_length_c   8.384
_cell_angle_alpha   86.936
_cell_angle_beta   89.258
_cell_angle_gamma   100.084
_symmetry_Int_Tables_number   1
_cell_volume   208.021
_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  0.275  0.032  0.338  1.0
  Ca  Ca1  1  0.721  0.948  0.690  1.0
  Ca  Ca2  1  0.139  0.729  0.084  1.0
  Ca  Ca3  1  0.857  0.251  0.944  1.0
  Ti  Ti4  1  0.407  0.326  0.607  1.0
  Ti  Ti5  1  0.966  0.388  0.292  1.0
  Ti  Ti6  1  0.030  0.592  0.737  1.0
  Ti  Ti7  1  0.589  0.654  0.421  1.0
  O  O8  1  0.143  0.780  0.554  1.0
  O  O9  1  0.449  0.436  0.818  1.0
  O  O10  1  0.547  0.544  0.210  1.0
  O  O11  1  0.853  0.200  0.474  1.0
  O  O12  1  0.303  0.125  0.775  1.0
  O  O13  1  0.359  0.248  0.167  1.0
  O  O14  1  0.693  0.855  0.253  1.0
  O  O15  1  0.637  0.732  0.861  1.0
[/CIF]
.
The material 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 to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted edge, face, and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 20-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) 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 to three equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form OCa3Ti3 octahedra that share corners with two equivalent O(3)Ca4Ti square pyramids, corners with four equivalent O(2)Ca2Ti3 square pyramids,  a cornercorner with one O(4)Ca3Ti2 trigonal bipyramid, edges with four equivalent O(1)Ca3Ti3 octahedra, edges with three equivalent O(3)Ca4Ti square pyramids, and edges with two equivalent O(4)Ca3Ti2 trigonal bipyramids. 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 OCa2Ti3 square pyramids that share corners with four equivalent O(1)Ca3Ti3 octahedra, corners with two equivalent O(3)Ca4Ti square pyramids, corners with four equivalent O(4)Ca3Ti2 trigonal bipyramids, edges with two equivalent O(2)Ca2Ti3 square pyramids, edges with two equivalent O(4)Ca3Ti2 trigonal bipyramids, and  a faceface with one O(3)Ca4Ti square pyramid. The corner-sharing octahedral tilt angles range from 46-50°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Ti(1) atom to form distorted OCa4Ti square pyramids that share corners with two equivalent O(1)Ca3Ti3 octahedra, corners with two equivalent O(2)Ca2Ti3 square pyramids, corners with four equivalent O(4)Ca3Ti2 trigonal bipyramids, edges with three equivalent O(1)Ca3Ti3 octahedra, edges with two equivalent O(3)Ca4Ti square pyramids,  an edgeedge with one O(4)Ca3Ti2 trigonal bipyramid, and  a faceface with one O(2)Ca2Ti3 square pyramid. The corner-sharing octahedral tilt angles are 10°. In the fourth O site, O(4) is bonded to one Ca(1), two equivalent Ca(2), and two equivalent Ti(2) atoms to form distorted OCa3Ti2 trigonal bipyramids that share  a cornercorner with one O(1)Ca3Ti3 octahedra, corners with four equivalent O(2)Ca2Ti3 square pyramids, corners with four equivalent O(3)Ca4Ti square pyramids, edges with two equivalent O(1)Ca3Ti3 octahedra,  an edgeedge with one O(3)Ca4Ti square pyramid, edges with two equivalent O(2)Ca2Ti3 square pyramids, and edges with two equivalent O(4)Ca3Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_CaTiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.027
_cell_length_b   8.339
_cell_length_c   8.384
_cell_angle_alpha   86.936
_cell_angle_beta   89.258
_cell_angle_gamma   100.084
_symmetry_Int_Tables_number   1
_cell_volume   208.021
_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  0.275  0.032  0.338  1.0
  Ca  Ca1  1  0.721  0.948  0.690  1.0
  Ca  Ca2  1  0.139  0.729  0.084  1.0
  Ca  Ca3  1  0.857  0.251  0.944  1.0
  Ti  Ti4  1  0.407  0.326  0.607  1.0
  Ti  Ti5  1  0.966  0.388  0.292  1.0
  Ti  Ti6  1  0.030  0.592  0.737  1.0
  Ti  Ti7  1  0.589  0.654  0.421  1.0
  O  O8  1  0.143  0.780  0.554  1.0
  O  O9  1  0.449  0.436  0.818  1.0
  O  O10  1  0.547  0.544  0.210  1.0
  O  O11  1  0.853  0.200  0.474  1.0
  O  O12  1  0.303  0.125  0.775  1.0
  O  O13  1  0.359  0.248  0.167  1.0
  O  O14  1  0.693  0.855  0.253  1.0
  O  O15  1  0.637  0.732  0.861  1.0
[/CIF]
.