The material described by Ca2TiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five 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 octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to five equivalent Ca(1) and one Ti(1) atom to form distorted OCa5Ti octahedra that share corners with five equivalent O(2)Ca5Ti octahedra, corners with twelve equivalent O(1)Ca4Ti2 octahedra, edges with eight equivalent O(2)Ca5Ti octahedra, and faces with four equivalent O(1)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Ti(1) atoms to form distorted OCa4Ti2 octahedra that share corners with two equivalent O(1)Ca4Ti2 octahedra, corners with twelve equivalent O(2)Ca5Ti octahedra, edges with two equivalent O(1)Ca4Ti2 octahedra, faces with four equivalent O(1)Ca4Ti2 octahedra, and faces with four equivalent O(2)Ca5Ti octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF file [CIF]
data_Ca2TiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.584
_cell_length_b   6.584
_cell_length_c   6.584
_cell_angle_alpha   145.947
_cell_angle_beta   145.947
_cell_angle_gamma   48.925
_symmetry_Int_Tables_number   1
_cell_volume   89.098
_cell_formula_units_Z   1
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  0.353  0.353  0.000  1.0
  Ca  Ca1  1  0.647  0.647  0.000  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.166  0.166  0.000  1.0
  O  O6  1  0.834  0.834  0.000  1.0
[/CIF]
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The material described by Ca2TiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five 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 octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to five equivalent Ca(1) and one Ti(1) atom to form distorted OCa5Ti octahedra that share corners with five equivalent O(2)Ca5Ti octahedra, corners with twelve equivalent O(1)Ca4Ti2 octahedra, edges with eight equivalent O(2)Ca5Ti octahedra, and faces with four equivalent O(1)Ca4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Ti(1) atoms to form distorted OCa4Ti2 octahedra that share corners with two equivalent O(1)Ca4Ti2 octahedra, corners with twelve equivalent O(2)Ca5Ti octahedra, edges with two equivalent O(1)Ca4Ti2 octahedra, faces with four equivalent O(1)Ca4Ti2 octahedra, and faces with four equivalent O(2)Ca5Ti octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF file [CIF]
data_Ca2TiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.584
_cell_length_b   6.584
_cell_length_c   6.584
_cell_angle_alpha   145.947
_cell_angle_beta   145.947
_cell_angle_gamma   48.925
_symmetry_Int_Tables_number   1
_cell_volume   89.098
_cell_formula_units_Z   1
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  0.353  0.353  0.000  1.0
  Ca  Ca1  1  0.647  0.647  0.000  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.166  0.166  0.000  1.0
  O  O6  1  0.834  0.834  0.000  1.0
[/CIF]
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