The material described by Ba3Nd3(Cu3O7)2 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a distorted q6 geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(5), one O(6), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(6)Ba2Nd2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, and edges with four equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(6) is bonded to two equivalent Ba(3), two equivalent Nd(3), one Cu(2), and one Cu(3) atom to form distorted OBa2Nd2Cu2 octahedra that share  a cornercorner with one O(5)Ba4Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, corners with four equivalent O(3)BaNd3Cu2 octahedra, corners with four equivalent O(4)BaNd3Cu2 octahedra, edges with four equivalent O(6)Ba2Nd2Cu2 octahedra, faces with two equivalent O(3)BaNd3Cu2 octahedra, and faces with two equivalent O(4)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the third O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Nd(3), and two equivalent Cu(3) atoms. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the fifth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the sixth O site, O(3) is bonded to one Ba(3), one Nd(1), one Nd(2), one Nd(3), and two equivalent Cu(2) atoms to form distorted OBaNd3Cu2 octahedra that share corners with two equivalent O(3)BaNd3Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, edges with two equivalent O(3)BaNd3Cu2 octahedra, faces with two equivalent O(6)Ba2Nd2Cu2 octahedra, and faces with four equivalent O(4)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 7-57°. In the seventh O site, O(4) is bonded to one Ba(3), one Nd(1), one Nd(2), one Nd(3), and two equivalent Cu(2) atoms to form distorted OBaNd3Cu2 octahedra that share corners with two equivalent O(4)BaNd3Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, edges with two equivalent O(4)BaNd3Cu2 octahedra, faces with two equivalent O(6)Ba2Nd2Cu2 octahedra, and faces with four equivalent O(3)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 8-58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Nd3(Cu3O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.319
_cell_length_b   12.287
_cell_length_c   5.545
_cell_angle_alpha   77.306
_cell_angle_beta   76.649
_cell_angle_gamma   26.045
_symmetry_Int_Tables_number   1
_cell_volume   358.384
_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  0.411  0.411  0.589  1.0
  Ba  Ba1  1  0.909  0.909  0.091  1.0
  Ba  Ba2  1  0.090  0.090  0.910  1.0
  Nd  Nd3  1  0.750  0.750  0.250  1.0
  Nd  Nd4  1  0.249  0.249  0.751  1.0
  Nd  Nd5  1  0.594  0.594  0.406  1.0
  Cu  Cu6  1  0.324  0.324  0.176  1.0
  Cu  Cu7  1  0.824  0.824  0.676  1.0
  Cu  Cu8  1  0.174  0.174  0.326  1.0
  Cu  Cu9  1  0.674  0.674  0.826  1.0
  Cu  Cu10  1  0.002  0.002  0.498  1.0
  Cu  Cu11  1  0.502  0.502  0.998  1.0
  O  O12  1  0.063  0.559  0.441  1.0
  O  O13  1  0.559  0.063  0.937  1.0
  O  O14  1  0.064  0.563  0.936  1.0
  O  O15  1  0.563  0.064  0.437  1.0
  O  O16  1  0.920  0.439  0.561  1.0
  O  O17  1  0.439  0.920  0.080  1.0
  O  O18  1  0.925  0.435  0.075  1.0
  O  O19  1  0.435  0.925  0.565  1.0
  O  O20  1  0.422  0.422  0.078  1.0
  O  O21  1  0.922  0.922  0.578  1.0
  O  O22  1  0.082  0.082  0.418  1.0
  O  O23  1  0.582  0.582  0.918  1.0
  O  O24  1  0.298  0.722  0.702  1.0
  O  O25  1  0.722  0.298  0.278  1.0
[/CIF]
.
The material described by Ba3Nd3(Cu3O7)2 crystallizes in the orthorhombic Fmm2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and four equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a distorted q6 geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(5), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(6), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(5), one O(6), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(5) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(6)Ba2Nd2Cu2 octahedra, corners with four equivalent O(5)Ba4Cu2 octahedra, and edges with four equivalent O(5)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(6) is bonded to two equivalent Ba(3), two equivalent Nd(3), one Cu(2), and one Cu(3) atom to form distorted OBa2Nd2Cu2 octahedra that share  a cornercorner with one O(5)Ba4Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, corners with four equivalent O(3)BaNd3Cu2 octahedra, corners with four equivalent O(4)BaNd3Cu2 octahedra, edges with four equivalent O(6)Ba2Nd2Cu2 octahedra, faces with two equivalent O(3)BaNd3Cu2 octahedra, and faces with two equivalent O(4)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the third O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Nd(3), and two equivalent Cu(3) atoms. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the fifth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Nd(1), one Nd(2), and two equivalent Cu(1) atoms. In the sixth O site, O(3) is bonded to one Ba(3), one Nd(1), one Nd(2), one Nd(3), and two equivalent Cu(2) atoms to form distorted OBaNd3Cu2 octahedra that share corners with two equivalent O(3)BaNd3Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, edges with two equivalent O(3)BaNd3Cu2 octahedra, faces with two equivalent O(6)Ba2Nd2Cu2 octahedra, and faces with four equivalent O(4)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 7-57°. In the seventh O site, O(4) is bonded to one Ba(3), one Nd(1), one Nd(2), one Nd(3), and two equivalent Cu(2) atoms to form distorted OBaNd3Cu2 octahedra that share corners with two equivalent O(4)BaNd3Cu2 octahedra, corners with four equivalent O(6)Ba2Nd2Cu2 octahedra, edges with two equivalent O(4)BaNd3Cu2 octahedra, faces with two equivalent O(6)Ba2Nd2Cu2 octahedra, and faces with four equivalent O(3)BaNd3Cu2 octahedra. The corner-sharing octahedral tilt angles range from 8-58°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Nd3(Cu3O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.319
_cell_length_b   12.287
_cell_length_c   5.545
_cell_angle_alpha   77.306
_cell_angle_beta   76.649
_cell_angle_gamma   26.045
_symmetry_Int_Tables_number   1
_cell_volume   358.384
_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  0.411  0.411  0.589  1.0
  Ba  Ba1  1  0.909  0.909  0.091  1.0
  Ba  Ba2  1  0.090  0.090  0.910  1.0
  Nd  Nd3  1  0.750  0.750  0.250  1.0
  Nd  Nd4  1  0.249  0.249  0.751  1.0
  Nd  Nd5  1  0.594  0.594  0.406  1.0
  Cu  Cu6  1  0.324  0.324  0.176  1.0
  Cu  Cu7  1  0.824  0.824  0.676  1.0
  Cu  Cu8  1  0.174  0.174  0.326  1.0
  Cu  Cu9  1  0.674  0.674  0.826  1.0
  Cu  Cu10  1  0.002  0.002  0.498  1.0
  Cu  Cu11  1  0.502  0.502  0.998  1.0
  O  O12  1  0.063  0.559  0.441  1.0
  O  O13  1  0.559  0.063  0.937  1.0
  O  O14  1  0.064  0.563  0.936  1.0
  O  O15  1  0.563  0.064  0.437  1.0
  O  O16  1  0.920  0.439  0.561  1.0
  O  O17  1  0.439  0.920  0.080  1.0
  O  O18  1  0.925  0.435  0.075  1.0
  O  O19  1  0.435  0.925  0.565  1.0
  O  O20  1  0.422  0.422  0.078  1.0
  O  O21  1  0.922  0.922  0.578  1.0
  O  O22  1  0.082  0.082  0.418  1.0
  O  O23  1  0.582  0.582  0.918  1.0
  O  O24  1  0.298  0.722  0.702  1.0
  O  O25  1  0.722  0.298  0.278  1.0
[/CIF]
.