The material described by Ba6Nd2Y(CuO2)12 crystallizes in the monoclinic P2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(10), two equivalent O(7), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(5), one O(6), two equivalent O(11), two equivalent O(2), two equivalent O(8), and two equivalent O(9) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(4), one O(6), two equivalent O(12), two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms. Nd(1) is bonded in a body-centered cubic geometry to one O(4), one O(6), two equivalent O(10), two equivalent O(11), and two equivalent O(5) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(4), two equivalent O(6), and four equivalent O(12) atoms. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), one O(7), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(8), and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(9) atom. In the fourth Cu site, Cu(4) is bonded to one O(10), one O(12), one O(7), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the fifth Cu site, Cu(5) is bonded to one O(10), one O(11), one O(8), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the sixth Cu site, Cu(6) is bonded to one O(11), one O(12), one O(9), and two equivalent O(6) atoms to form corner-sharing CuO5 square pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ba(2), one Cu(3), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ba(3), one Cu(3), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Nd(1), one Y(1), and two equivalent Cu(4) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Nd(1), and two equivalent Cu(5) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Nd(1), one Y(1), and two equivalent Cu(6) atoms. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Ba(3), one Cu(1), and one Cu(4) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the eighth O site, O(8) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(2), and one Cu(5) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the ninth O site, O(9) is bonded to two equivalent Ba(2), two equivalent Ba(3), one Cu(3), and one Cu(6) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), one Cu(4), and one Cu(5) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Nd(1), one Cu(5), and one Cu(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Ba(3), two equivalent Y(1), one Cu(4), and one Cu(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Nd2Y(CuO2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.920
_cell_length_b   11.739
_cell_length_c   13.958
_cell_angle_alpha   81.997
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   636.007
_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  0.288  0.274  1.0
  Ba  Ba1  1  0.500  0.621  0.273  1.0
  Ba  Ba2  1  0.500  0.954  0.272  1.0
  Ba  Ba3  1  0.500  0.046  0.728  1.0
  Ba  Ba4  1  0.500  0.379  0.727  1.0
  Ba  Ba5  1  0.500  0.712  0.726  1.0
  Nd  Nd6  1  0.500  0.668  0.000  1.0
  Nd  Nd7  1  0.500  0.332  1.000  1.0
  Y  Y8  1  0.500  0.000  0.000  1.0
  Cu  Cu9  1  0.000  0.096  0.425  1.0
  Cu  Cu10  1  0.000  0.429  0.425  1.0
  Cu  Cu11  1  0.000  0.763  0.425  1.0
  Cu  Cu12  1  0.000  0.237  0.575  1.0
  Cu  Cu13  1  0.000  0.571  0.575  1.0
  Cu  Cu14  1  0.000  0.904  0.575  1.0
  Cu  Cu15  1  0.000  0.144  0.127  1.0
  Cu  Cu16  1  0.000  0.479  0.128  1.0
  Cu  Cu17  1  0.000  0.814  0.127  1.0
  Cu  Cu18  1  0.000  0.186  0.873  1.0
  Cu  Cu19  1  0.000  0.521  0.872  1.0
  Cu  Cu20  1  0.000  0.856  0.873  1.0
  O  O21  1  0.000  0.260  0.438  1.0
  O  O22  1  0.000  0.594  0.438  1.0
  O  O23  1  0.000  0.927  0.438  1.0
  O  O24  1  0.000  0.073  0.562  1.0
  O  O25  1  0.000  0.406  0.562  1.0
  O  O26  1  0.000  0.740  0.562  1.0
  O  O27  1  0.500  0.144  0.108  1.0
  O  O28  1  0.500  0.482  0.111  1.0
  O  O29  1  0.500  0.821  0.108  1.0
  O  O30  1  0.500  0.179  0.892  1.0
  O  O31  1  0.500  0.518  0.889  1.0
  O  O32  1  0.500  0.856  0.892  1.0
  O  O33  1  0.000  0.117  0.291  1.0
  O  O34  1  0.000  0.451  0.292  1.0
  O  O35  1  0.000  0.785  0.291  1.0
  O  O36  1  0.000  0.215  0.709  1.0
  O  O37  1  0.000  0.549  0.708  1.0
  O  O38  1  0.000  0.883  0.709  1.0
  O  O39  1  0.000  0.314  0.110  1.0
  O  O40  1  0.000  0.649  0.110  1.0
  O  O41  1  0.000  0.983  0.104  1.0
  O  O42  1  0.000  0.017  0.896  1.0
  O  O43  1  0.000  0.351  0.890  1.0
  O  O44  1  0.000  0.686  0.890  1.0
[/CIF]
.
The material described by Ba6Nd2Y(CuO2)12 crystallizes in the monoclinic P2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(10), two equivalent O(7), and two equivalent O(8) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(5), one O(6), two equivalent O(11), two equivalent O(2), two equivalent O(8), and two equivalent O(9) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(4), one O(6), two equivalent O(12), two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms. Nd(1) is bonded in a body-centered cubic geometry to one O(4), one O(6), two equivalent O(10), two equivalent O(11), and two equivalent O(5) atoms. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(4), two equivalent O(6), and four equivalent O(12) atoms. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(1), one O(7), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(1), one O(8), and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(9) atom. In the fourth Cu site, Cu(4) is bonded to one O(10), one O(12), one O(7), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the fifth Cu site, Cu(5) is bonded to one O(10), one O(11), one O(8), and two equivalent O(5) atoms to form corner-sharing CuO5 square pyramids. In the sixth Cu site, Cu(6) is bonded to one O(11), one O(12), one O(9), and two equivalent O(6) atoms to form corner-sharing CuO5 square pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ba(2), one Cu(3), and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Ba(3), one Cu(3), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Nd(1), one Y(1), and two equivalent Cu(4) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Nd(1), and two equivalent Cu(5) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Nd(1), one Y(1), and two equivalent Cu(6) atoms. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Ba(3), one Cu(1), and one Cu(4) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the eighth O site, O(8) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Cu(2), and one Cu(5) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the ninth O site, O(9) is bonded to two equivalent Ba(2), two equivalent Ba(3), one Cu(3), and one Cu(6) atom to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), one Cu(4), and one Cu(5) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Nd(1), one Cu(5), and one Cu(6) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Ba(3), two equivalent Y(1), one Cu(4), and one Cu(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba6Nd2Y(CuO2)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.920
_cell_length_b   11.739
_cell_length_c   13.958
_cell_angle_alpha   81.997
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   636.007
_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  0.288  0.274  1.0
  Ba  Ba1  1  0.500  0.621  0.273  1.0
  Ba  Ba2  1  0.500  0.954  0.272  1.0
  Ba  Ba3  1  0.500  0.046  0.728  1.0
  Ba  Ba4  1  0.500  0.379  0.727  1.0
  Ba  Ba5  1  0.500  0.712  0.726  1.0
  Nd  Nd6  1  0.500  0.668  0.000  1.0
  Nd  Nd7  1  0.500  0.332  1.000  1.0
  Y  Y8  1  0.500  0.000  0.000  1.0
  Cu  Cu9  1  0.000  0.096  0.425  1.0
  Cu  Cu10  1  0.000  0.429  0.425  1.0
  Cu  Cu11  1  0.000  0.763  0.425  1.0
  Cu  Cu12  1  0.000  0.237  0.575  1.0
  Cu  Cu13  1  0.000  0.571  0.575  1.0
  Cu  Cu14  1  0.000  0.904  0.575  1.0
  Cu  Cu15  1  0.000  0.144  0.127  1.0
  Cu  Cu16  1  0.000  0.479  0.128  1.0
  Cu  Cu17  1  0.000  0.814  0.127  1.0
  Cu  Cu18  1  0.000  0.186  0.873  1.0
  Cu  Cu19  1  0.000  0.521  0.872  1.0
  Cu  Cu20  1  0.000  0.856  0.873  1.0
  O  O21  1  0.000  0.260  0.438  1.0
  O  O22  1  0.000  0.594  0.438  1.0
  O  O23  1  0.000  0.927  0.438  1.0
  O  O24  1  0.000  0.073  0.562  1.0
  O  O25  1  0.000  0.406  0.562  1.0
  O  O26  1  0.000  0.740  0.562  1.0
  O  O27  1  0.500  0.144  0.108  1.0
  O  O28  1  0.500  0.482  0.111  1.0
  O  O29  1  0.500  0.821  0.108  1.0
  O  O30  1  0.500  0.179  0.892  1.0
  O  O31  1  0.500  0.518  0.889  1.0
  O  O32  1  0.500  0.856  0.892  1.0
  O  O33  1  0.000  0.117  0.291  1.0
  O  O34  1  0.000  0.451  0.292  1.0
  O  O35  1  0.000  0.785  0.291  1.0
  O  O36  1  0.000  0.215  0.709  1.0
  O  O37  1  0.000  0.549  0.708  1.0
  O  O38  1  0.000  0.883  0.709  1.0
  O  O39  1  0.000  0.314  0.110  1.0
  O  O40  1  0.000  0.649  0.110  1.0
  O  O41  1  0.000  0.983  0.104  1.0
  O  O42  1  0.000  0.017  0.896  1.0
  O  O43  1  0.000  0.351  0.890  1.0
  O  O44  1  0.000  0.686  0.890  1.0
[/CIF]
.