The material structure described by Ba3La3(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted q6 geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing CuO6 octahedra. In the fourth Cu site, Cu(4) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), one Cu(3), and one Cu(4) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one La(1), one La(2), one Cu(1), and one Cu(4) atom to form a mixture of distorted corner, edge, and face-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent La(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner, edge, and face-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF card [CIF]
data_Ba3La3(Cu3O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.661
_cell_length_b   5.743
_cell_length_c   11.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.620
_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  0.000  0.831  1.0
  Ba  Ba1  1  0.500  0.000  0.169  1.0
  Ba  Ba2  1  0.000  0.500  0.500  1.0
  La  La3  1  0.000  0.500  0.838  1.0
  La  La4  1  0.000  0.500  0.162  1.0
  La  La5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.649  1.0
  Cu  Cu7  1  0.000  0.000  0.351  1.0
  Cu  Cu8  1  0.000  0.000  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.500  0.500  0.659  1.0
  Cu  Cu11  1  0.500  0.500  0.341  1.0
  O  O12  1  0.500  0.500  0.833  1.0
  O  O13  1  0.500  0.500  0.167  1.0
  O  O14  1  0.247  0.233  0.654  1.0
  O  O15  1  0.753  0.767  0.654  1.0
  O  O16  1  0.753  0.233  0.654  1.0
  O  O17  1  0.247  0.767  0.654  1.0
  O  O18  1  0.753  0.767  0.346  1.0
  O  O19  1  0.247  0.233  0.346  1.0
  O  O20  1  0.247  0.767  0.346  1.0
  O  O21  1  0.753  0.233  0.346  1.0
  O  O22  1  0.216  0.255  0.000  1.0
  O  O23  1  0.784  0.745  0.000  1.0
  O  O24  1  0.784  0.255  0.000  1.0
  O  O25  1  0.216  0.745  0.000  1.0
[/CIF]
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The material structure described by Ba3La3(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted q6 geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing CuO6 octahedra. In the fourth Cu site, Cu(4) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent La(1), one Cu(3), and one Cu(4) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), one La(1), one La(2), one Cu(1), and one Cu(4) atom to form a mixture of distorted corner, edge, and face-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent La(1), one Cu(2), and one Cu(3) atom to form a mixture of distorted corner, edge, and face-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF card [CIF]
data_Ba3La3(Cu3O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.661
_cell_length_b   5.743
_cell_length_c   11.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.620
_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  0.000  0.831  1.0
  Ba  Ba1  1  0.500  0.000  0.169  1.0
  Ba  Ba2  1  0.000  0.500  0.500  1.0
  La  La3  1  0.000  0.500  0.838  1.0
  La  La4  1  0.000  0.500  0.162  1.0
  La  La5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.649  1.0
  Cu  Cu7  1  0.000  0.000  0.351  1.0
  Cu  Cu8  1  0.000  0.000  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.500  0.500  0.659  1.0
  Cu  Cu11  1  0.500  0.500  0.341  1.0
  O  O12  1  0.500  0.500  0.833  1.0
  O  O13  1  0.500  0.500  0.167  1.0
  O  O14  1  0.247  0.233  0.654  1.0
  O  O15  1  0.753  0.767  0.654  1.0
  O  O16  1  0.753  0.233  0.654  1.0
  O  O17  1  0.247  0.767  0.654  1.0
  O  O18  1  0.753  0.767  0.346  1.0
  O  O19  1  0.247  0.233  0.346  1.0
  O  O20  1  0.247  0.767  0.346  1.0
  O  O21  1  0.753  0.233  0.346  1.0
  O  O22  1  0.216  0.255  0.000  1.0
  O  O23  1  0.784  0.745  0.000  1.0
  O  O24  1  0.784  0.255  0.000  1.0
  O  O25  1  0.216  0.745  0.000  1.0
[/CIF]
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