The material structure described by LaBa2Cu3O7 crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Cu(3)O5 square pyramids. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4) and four equivalent O(1) atoms to form CuO5 square pyramids that share  a cornercorner with one Cu(3)O5 square pyramid, corners with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded to one O(4) and four equivalent O(3) atoms to form CuO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid, corners with four equivalent Cu(3)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with six equivalent O(3)Ba4Cu2 octahedra,  an edgeedge with one O(3)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2La2Cu2 octahedra, and faces with four equivalent O(2)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(3)Ba4Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, corners with six equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, faces with two equivalent O(4)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 6-61°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-59°. is represented by the CIF card [CIF]
data_Ba2LaCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   11.594
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.857
_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
  Ba  Ba0  1  0.500  0.500  0.832  1.0
  Ba  Ba1  1  0.500  0.500  0.170  1.0
  La  La2  1  0.500  0.500  0.498  1.0
  Cu  Cu3  1  0.000  0.000  0.655  1.0
  Cu  Cu4  1  0.000  0.000  0.354  1.0
  Cu  Cu5  1  0.000  0.000  0.993  1.0
  O  O6  1  0.500  0.000  0.627  1.0
  O  O7  1  0.000  0.500  0.627  1.0
  O  O8  1  0.500  0.000  0.358  1.0
  O  O9  1  0.000  0.500  0.358  1.0
  O  O10  1  0.000  0.500  0.017  1.0
  O  O11  1  0.500  0.000  0.017  1.0
  O  O12  1  0.000  0.000  0.824  1.0
[/CIF]
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The material structure described by LaBa2Cu3O7 crystallizes in the tetragonal P4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Cu(3)O5 square pyramids. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. La(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(4) and four equivalent O(1) atoms to form CuO5 square pyramids that share  a cornercorner with one Cu(3)O5 square pyramid, corners with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded to one O(4) and four equivalent O(3) atoms to form CuO5 square pyramids that share  a cornercorner with one Cu(1)O5 square pyramid, corners with four equivalent Cu(3)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent La(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(2), two equivalent La(1), and two equivalent Cu(2) atoms to form distorted OBa2La2Cu2 octahedra that share corners with two equivalent O(2)Ba2La2Cu2 octahedra, corners with six equivalent O(3)Ba4Cu2 octahedra,  an edgeedge with one O(3)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2La2Cu2 octahedra, and faces with four equivalent O(2)Ba2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Cu(3) atoms to form distorted OBa4Cu2 octahedra that share corners with two equivalent O(3)Ba4Cu2 octahedra, corners with four equivalent O(4)Ba4Cu2 octahedra, corners with six equivalent O(2)Ba2La2Cu2 octahedra,  an edgeedge with one O(2)Ba2La2Cu2 octahedra, edges with two equivalent O(3)Ba4Cu2 octahedra, faces with two equivalent O(4)Ba4Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 6-61°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form a mixture of distorted corner, face, and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 4-59°. is represented by the CIF card [CIF]
data_Ba2LaCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   3.993
_cell_length_c   11.594
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.857
_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
  Ba  Ba0  1  0.500  0.500  0.832  1.0
  Ba  Ba1  1  0.500  0.500  0.170  1.0
  La  La2  1  0.500  0.500  0.498  1.0
  Cu  Cu3  1  0.000  0.000  0.655  1.0
  Cu  Cu4  1  0.000  0.000  0.354  1.0
  Cu  Cu5  1  0.000  0.000  0.993  1.0
  O  O6  1  0.500  0.000  0.627  1.0
  O  O7  1  0.000  0.500  0.627  1.0
  O  O8  1  0.500  0.000  0.358  1.0
  O  O9  1  0.000  0.500  0.358  1.0
  O  O10  1  0.000  0.500  0.017  1.0
  O  O11  1  0.500  0.000  0.017  1.0
  O  O12  1  0.000  0.000  0.824  1.0
[/CIF]
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