The structure described by La2CaCu2O7 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Cu(1)O6 octahedra. La(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Cu(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form CuO6 octahedra that share corners with five equivalent Cu(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OCa2La2Cu2 octahedra that share corners with four equivalent O(3)Ca4Cu2 octahedra, corners with six equivalent O(2)La5Cu octahedra, corners with eight equivalent O(1)Ca2La2Cu2 octahedra, edges with three equivalent O(1)Ca2La2Cu2 octahedra, faces with two equivalent O(3)Ca4Cu2 octahedra, faces with two equivalent O(2)La5Cu octahedra, and faces with four equivalent O(1)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to five equivalent La(1) and one Cu(1) atom to form distorted OLa5Cu octahedra that share  a cornercorner with one O(3)Ca4Cu2 octahedra, corners with four equivalent O(2)La5Cu octahedra, corners with twelve equivalent O(1)Ca2La2Cu2 octahedra, edges with eight equivalent O(2)La5Cu octahedra, and faces with four equivalent O(1)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent O(2)La5Cu octahedra, corners with four equivalent O(3)Ca4Cu2 octahedra, corners with sixteen equivalent O(1)Ca2La2Cu2 octahedra, edges with four equivalent O(3)Ca4Cu2 octahedra, and faces with eight equivalent O(1)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent O(2)La5Cu octahedra, corners with four equivalent O(3)Ca4Cu2 octahedra, corners with sixteen equivalent O(1)Ca2La2Cu2 octahedra, edges with four equivalent O(3)Ca4Cu2 octahedra, and faces with eight equivalent O(1)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_CaLa2Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.834
_cell_length_b   3.834
_cell_length_c   10.562
_cell_angle_alpha   100.456
_cell_angle_beta   100.456
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.024
_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  0.000  1.0
  La  La1  1  0.321  0.321  0.642  1.0
  La  La2  1  0.679  0.679  0.358  1.0
  Cu  Cu3  1  0.094  0.094  0.188  1.0
  Cu  Cu4  1  0.906  0.906  0.812  1.0
  O  O5  1  0.100  0.600  0.199  1.0
  O  O6  1  0.900  0.400  0.801  1.0
  O  O7  1  0.600  0.100  0.199  1.0
  O  O8  1  0.400  0.900  0.801  1.0
  O  O9  1  0.204  0.204  0.408  1.0
  O  O10  1  0.796  0.796  0.592  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by La2CaCu2O7 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Cu(1)O6 octahedra. La(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Cu(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form CuO6 octahedra that share corners with five equivalent Cu(1)O6 octahedra and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Cu(1) atoms to form distorted OCa2La2Cu2 octahedra that share corners with four equivalent O(3)Ca4Cu2 octahedra, corners with six equivalent O(2)La5Cu octahedra, corners with eight equivalent O(1)Ca2La2Cu2 octahedra, edges with three equivalent O(1)Ca2La2Cu2 octahedra, faces with two equivalent O(3)Ca4Cu2 octahedra, faces with two equivalent O(2)La5Cu octahedra, and faces with four equivalent O(1)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded to five equivalent La(1) and one Cu(1) atom to form distorted OLa5Cu octahedra that share  a cornercorner with one O(3)Ca4Cu2 octahedra, corners with four equivalent O(2)La5Cu octahedra, corners with twelve equivalent O(1)Ca2La2Cu2 octahedra, edges with eight equivalent O(2)La5Cu octahedra, and faces with four equivalent O(1)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the third O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent O(2)La5Cu octahedra, corners with four equivalent O(3)Ca4Cu2 octahedra, corners with sixteen equivalent O(1)Ca2La2Cu2 octahedra, edges with four equivalent O(3)Ca4Cu2 octahedra, and faces with eight equivalent O(1)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(3) is bonded to four equivalent Ca(1) and two equivalent Cu(1) atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent O(2)La5Cu octahedra, corners with four equivalent O(3)Ca4Cu2 octahedra, corners with sixteen equivalent O(1)Ca2La2Cu2 octahedra, edges with four equivalent O(3)Ca4Cu2 octahedra, and faces with eight equivalent O(1)Ca2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_CaLa2Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.834
_cell_length_b   3.834
_cell_length_c   10.562
_cell_angle_alpha   100.456
_cell_angle_beta   100.456
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.024
_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  0.000  1.0
  La  La1  1  0.321  0.321  0.642  1.0
  La  La2  1  0.679  0.679  0.358  1.0
  Cu  Cu3  1  0.094  0.094  0.188  1.0
  Cu  Cu4  1  0.906  0.906  0.812  1.0
  O  O5  1  0.100  0.600  0.199  1.0
  O  O6  1  0.900  0.400  0.801  1.0
  O  O7  1  0.600  0.100  0.199  1.0
  O  O8  1  0.400  0.900  0.801  1.0
  O  O9  1  0.204  0.204  0.408  1.0
  O  O10  1  0.796  0.796  0.592  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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