The material described by Ba3CaLa2Cu6O13 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(9), two equivalent O(5), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(9), two equivalent O(5), and four equivalent O(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(6), one O(7), one O(9), two equivalent O(8), and four equivalent O(2) atoms. Ca(1) is bonded in a 7-coordinate geometry to one O(6), one O(7), one O(9), two equivalent O(2), and two equivalent O(8) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), one O(6), one O(7), and two equivalent O(8) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a T-shaped geometry to one O(1), one O(2), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a 6-coordinate geometry to one Ba(3), one Ca(1), one La(1), one La(2), and two equivalent Cu(2) atoms. In the second O site, O(7) is bonded to one Ba(3), one Ca(1), one La(1), one La(2), and two equivalent Cu(2) atoms to form distorted OBaCaLa2Cu2 octahedra that share corners with two equivalent O(3)Ba2La2Cu2 octahedra and faces with four equivalent O(8)BaCaLa2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(8) is bonded to one Ba(3), one Ca(1), one La(1), one La(2), and two equivalent Cu(2) atoms to form distorted OBaCaLa2Cu2 octahedra that share corners with two equivalent O(3)Ba2La2Cu2 octahedra, corners with two equivalent O(8)BaCaLa2Cu2 octahedra, edges with two equivalent O(8)BaCaLa2Cu2 octahedra, and faces with two equivalent O(7)BaCaLa2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 13-67°. In the fourth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ca(1), and two equivalent Cu(3) atoms. In the fifth O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(3) atom. In the sixth O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(3), one Ca(1), one Cu(2), and one Cu(3) atom. In the seventh O site, O(3) is bonded to one Ba(1), one Ba(2), one La(1), one La(2), and two equivalent Cu(1) atoms to form distorted corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the eighth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one La(1), one La(2), and two equivalent Cu(1) atoms. In the ninth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one La(1), one La(2), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ba3CaLa2Cu6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   5.574
_cell_length_c   12.450
_cell_angle_alpha   77.523
_cell_angle_beta   77.523
_cell_angle_gamma   90.976
_symmetry_Int_Tables_number   1
_cell_volume   367.884
_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  0.585  0.085  0.817  1.0
  Ba  Ba1  1  0.101  0.601  0.813  1.0
  Ba  Ba2  1  0.916  0.416  0.182  1.0
  Ca  Ca3  1  0.413  0.913  0.208  1.0
  La  La4  1  0.251  0.751  0.498  1.0
  La  La5  1  0.752  0.252  0.496  1.0
  Cu  Cu6  1  0.176  0.178  0.647  1.0
  Cu  Cu7  1  0.678  0.676  0.647  1.0
  Cu  Cu8  1  0.330  0.329  0.343  1.0
  Cu  Cu9  1  0.829  0.830  0.343  1.0
  Cu  Cu10  1  0.485  0.506  0.006  1.0
  Cu  Cu11  1  0.006  0.985  0.006  1.0
  O  O12  1  0.058  0.096  0.853  1.0
  O  O13  1  0.596  0.558  0.853  1.0
  O  O14  1  0.435  0.353  0.155  1.0
  O  O15  1  0.853  0.935  0.155  1.0
  O  O16  1  0.435  0.935  0.633  1.0
  O  O17  1  0.935  0.435  0.628  1.0
  O  O18  1  0.935  0.936  0.629  1.0
  O  O19  1  0.436  0.435  0.629  1.0
  O  O20  1  0.563  0.063  0.365  1.0
  O  O21  1  0.081  0.581  0.354  1.0
  O  O22  1  0.072  0.066  0.362  1.0
  O  O23  1  0.566  0.572  0.362  1.0
  O  O24  1  0.264  0.764  0.016  1.0
[/CIF]
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The material described by Ba3CaLa2Cu6O13 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(9), two equivalent O(5), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(9), two equivalent O(5), and four equivalent O(1) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(6), one O(7), one O(9), two equivalent O(8), and four equivalent O(2) atoms. Ca(1) is bonded in a 7-coordinate geometry to one O(6), one O(7), one O(9), two equivalent O(2), and two equivalent O(8) atoms. There are two inequivalent La sites. In the first La site, La(1) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(6), one O(7), two equivalent O(5), and two equivalent O(8) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), one O(6), one O(7), and two equivalent O(8) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a T-shaped geometry to one O(1), one O(2), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a 6-coordinate geometry to one Ba(3), one Ca(1), one La(1), one La(2), and two equivalent Cu(2) atoms. In the second O site, O(7) is bonded to one Ba(3), one Ca(1), one La(1), one La(2), and two equivalent Cu(2) atoms to form distorted OBaCaLa2Cu2 octahedra that share corners with two equivalent O(3)Ba2La2Cu2 octahedra and faces with four equivalent O(8)BaCaLa2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(8) is bonded to one Ba(3), one Ca(1), one La(1), one La(2), and two equivalent Cu(2) atoms to form distorted OBaCaLa2Cu2 octahedra that share corners with two equivalent O(3)Ba2La2Cu2 octahedra, corners with two equivalent O(8)BaCaLa2Cu2 octahedra, edges with two equivalent O(8)BaCaLa2Cu2 octahedra, and faces with two equivalent O(7)BaCaLa2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 13-67°. In the fourth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ca(1), and two equivalent Cu(3) atoms. In the fifth O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(3) atom. In the sixth O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(3), one Ca(1), one Cu(2), and one Cu(3) atom. In the seventh O site, O(3) is bonded to one Ba(1), one Ba(2), one La(1), one La(2), and two equivalent Cu(1) atoms to form distorted corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the eighth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one La(1), one La(2), and two equivalent Cu(1) atoms. In the ninth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one La(1), one La(2), and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_Ba3CaLa2Cu6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   5.574
_cell_length_c   12.450
_cell_angle_alpha   77.523
_cell_angle_beta   77.523
_cell_angle_gamma   90.976
_symmetry_Int_Tables_number   1
_cell_volume   367.884
_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  0.585  0.085  0.817  1.0
  Ba  Ba1  1  0.101  0.601  0.813  1.0
  Ba  Ba2  1  0.916  0.416  0.182  1.0
  Ca  Ca3  1  0.413  0.913  0.208  1.0
  La  La4  1  0.251  0.751  0.498  1.0
  La  La5  1  0.752  0.252  0.496  1.0
  Cu  Cu6  1  0.176  0.178  0.647  1.0
  Cu  Cu7  1  0.678  0.676  0.647  1.0
  Cu  Cu8  1  0.330  0.329  0.343  1.0
  Cu  Cu9  1  0.829  0.830  0.343  1.0
  Cu  Cu10  1  0.485  0.506  0.006  1.0
  Cu  Cu11  1  0.006  0.985  0.006  1.0
  O  O12  1  0.058  0.096  0.853  1.0
  O  O13  1  0.596  0.558  0.853  1.0
  O  O14  1  0.435  0.353  0.155  1.0
  O  O15  1  0.853  0.935  0.155  1.0
  O  O16  1  0.435  0.935  0.633  1.0
  O  O17  1  0.935  0.435  0.628  1.0
  O  O18  1  0.935  0.936  0.629  1.0
  O  O19  1  0.436  0.435  0.629  1.0
  O  O20  1  0.563  0.063  0.365  1.0
  O  O21  1  0.081  0.581  0.354  1.0
  O  O22  1  0.072  0.066  0.362  1.0
  O  O23  1  0.566  0.572  0.362  1.0
  O  O24  1  0.264  0.764  0.016  1.0
[/CIF]
.