The crystal structure described by CaTiCuO4 crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Cu(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to five equivalent Ca(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Ti(1) and four equivalent Cu(1) atoms to form OTiCu4 square pyramids that share corners with four equivalent O(2)TiCu4 square pyramids, corners with four equivalent O(3)Ca2Ti2Cu trigonal bipyramids, edges with four equivalent O(2)TiCu4 square pyramids, and edges with four equivalent O(3)Ca2Ti2Cu trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ti(1), and one Cu(1) atom to form distorted OCa2Ti2Cu trigonal bipyramids that share corners with two equivalent O(2)TiCu4 square pyramids, corners with five equivalent O(3)Ca2Ti2Cu trigonal bipyramids, edges with two equivalent O(2)TiCu4 square pyramids, and edges with four equivalent O(3)Ca2Ti2Cu trigonal bipyramids. is represented by the CIF card [CIF]
data_CaTiCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   3.933
_cell_length_c   10.792
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.908
_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  0.750  0.750  0.127  1.0
  Ca  Ca1  1  0.250  0.250  0.873  1.0
  Ti  Ti2  1  0.750  0.750  0.745  1.0
  Ti  Ti3  1  0.250  0.250  0.255  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.750  0.750  0.915  1.0
  O  O7  1  0.250  0.250  0.085  1.0
  O  O8  1  0.750  0.750  0.530  1.0
  O  O9  1  0.250  0.250  0.470  1.0
  O  O10  1  0.750  0.250  0.738  1.0
  O  O11  1  0.250  0.750  0.738  1.0
  O  O12  1  0.250  0.750  0.262  1.0
  O  O13  1  0.750  0.250  0.262  1.0
[/CIF]
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The crystal structure described by CaTiCuO4 crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Cu(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to five equivalent Ca(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Ti(1) and four equivalent Cu(1) atoms to form OTiCu4 square pyramids that share corners with four equivalent O(2)TiCu4 square pyramids, corners with four equivalent O(3)Ca2Ti2Cu trigonal bipyramids, edges with four equivalent O(2)TiCu4 square pyramids, and edges with four equivalent O(3)Ca2Ti2Cu trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ti(1), and one Cu(1) atom to form distorted OCa2Ti2Cu trigonal bipyramids that share corners with two equivalent O(2)TiCu4 square pyramids, corners with five equivalent O(3)Ca2Ti2Cu trigonal bipyramids, edges with two equivalent O(2)TiCu4 square pyramids, and edges with four equivalent O(3)Ca2Ti2Cu trigonal bipyramids. is represented by the CIF card [CIF]
data_CaTiCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   3.933
_cell_length_c   10.792
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.908
_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  0.750  0.750  0.127  1.0
  Ca  Ca1  1  0.250  0.250  0.873  1.0
  Ti  Ti2  1  0.750  0.750  0.745  1.0
  Ti  Ti3  1  0.250  0.250  0.255  1.0
  Cu  Cu4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.750  0.750  0.915  1.0
  O  O7  1  0.250  0.250  0.085  1.0
  O  O8  1  0.750  0.750  0.530  1.0
  O  O9  1  0.250  0.250  0.470  1.0
  O  O10  1  0.750  0.250  0.738  1.0
  O  O11  1  0.250  0.750  0.738  1.0
  O  O12  1  0.250  0.750  0.262  1.0
  O  O13  1  0.750  0.250  0.262  1.0
[/CIF]
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