The material described by Ca2La2Ti3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form CaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra,  a faceface with one La(1)O12 cuboctahedra, faces with five equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. La(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form LaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cu(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), and four equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1), one Ti(1), and one Cu(1) atom to form distorted OLa4TiCu octahedra that share corners with five equivalent O(1)La4TiCu octahedra, corners with eight equivalent O(3)La4Cu2 octahedra, edges with four equivalent O(1)La4TiCu octahedra, and faces with four equivalent O(3)La4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(3)La4Cu2 octahedra, corners with eight equivalent O(1)La4TiCu octahedra, edges with two equivalent O(3)La4Cu2 octahedra, faces with four equivalent O(3)La4Cu2 octahedra, and faces with four equivalent O(1)La4TiCu octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2La2Ti3CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.889
_cell_length_b   3.889
_cell_length_c   15.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.285
_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  0.500  0.500  0.623  1.0
  Ca  Ca1  1  0.500  0.500  0.377  1.0
  La  La2  1  0.500  0.500  0.885  1.0
  La  La3  1  0.500  0.500  0.115  1.0
  Ti  Ti4  1  0.000  0.000  0.747  1.0
  Ti  Ti5  1  0.000  0.000  0.253  1.0
  Ti  Ti6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.000  0.867  1.0
  O  O9  1  0.000  0.000  0.133  1.0
  O  O10  1  0.500  0.000  0.748  1.0
  O  O11  1  0.000  0.500  0.748  1.0
  O  O12  1  0.500  0.000  0.252  1.0
  O  O13  1  0.000  0.500  0.252  1.0
  O  O14  1  0.500  0.000  0.000  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.000  0.000  0.623  1.0
  O  O17  1  0.000  0.000  0.377  1.0
  O  O18  1  0.500  0.000  0.500  1.0
  O  O19  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by Ca2La2Ti3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to four equivalent O(2), four equivalent O(4), and four equivalent O(5) atoms to form CaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra,  a faceface with one La(1)O12 cuboctahedra, faces with five equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. La(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form LaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent La(1)O12 cuboctahedra,  a faceface with one Ca(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Cu(1)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), and four equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Cu(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CuO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent La(1), one Ti(1), and one Cu(1) atom to form distorted OLa4TiCu octahedra that share corners with five equivalent O(1)La4TiCu octahedra, corners with eight equivalent O(3)La4Cu2 octahedra, edges with four equivalent O(1)La4TiCu octahedra, and faces with four equivalent O(3)La4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent La(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form distorted OLa4Cu2 octahedra that share corners with two equivalent O(3)La4Cu2 octahedra, corners with eight equivalent O(1)La4TiCu octahedra, edges with two equivalent O(3)La4Cu2 octahedra, faces with four equivalent O(3)La4Cu2 octahedra, and faces with four equivalent O(1)La4TiCu octahedra. The corner-sharing octahedral tilt angles range from 0-54°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2La2Ti3CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.889
_cell_length_b   3.889
_cell_length_c   15.889
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.285
_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  0.500  0.500  0.623  1.0
  Ca  Ca1  1  0.500  0.500  0.377  1.0
  La  La2  1  0.500  0.500  0.885  1.0
  La  La3  1  0.500  0.500  0.115  1.0
  Ti  Ti4  1  0.000  0.000  0.747  1.0
  Ti  Ti5  1  0.000  0.000  0.253  1.0
  Ti  Ti6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.000  0.867  1.0
  O  O9  1  0.000  0.000  0.133  1.0
  O  O10  1  0.500  0.000  0.748  1.0
  O  O11  1  0.000  0.500  0.748  1.0
  O  O12  1  0.500  0.000  0.252  1.0
  O  O13  1  0.000  0.500  0.252  1.0
  O  O14  1  0.500  0.000  0.000  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.000  0.000  0.623  1.0
  O  O17  1  0.000  0.000  0.377  1.0
  O  O18  1  0.500  0.000  0.500  1.0
  O  O19  1  0.000  0.500  0.500  1.0
[/CIF]
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