The crystal structure described by BaSrNdCu3O7 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(1) atoms. Sr(1) is bonded in a distorted q6 geometry to two equivalent O(5), two equivalent O(6), two equivalent O(7), and four equivalent O(2) atoms. Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(5), and two equivalent O(6) 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(1), one O(2), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(2)Sr4Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(1)Ba4Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Cu(2), and one Cu(3) atom to form distorted OSr4Cu2 octahedra that share  a cornercorner with one O(1)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(6)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra, edges with four equivalent O(2)Sr4Cu2 octahedra, faces with two equivalent O(7)Ba2Sr2Cu2 octahedra, and faces with two equivalent O(6)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(2) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra,  an edgeedge with one O(7)Ba2Sr2Cu2 octahedra, edges with two equivalent O(6)Sr2Nd2Cu2 octahedra, and faces with two equivalent O(2)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-59°. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Cu(3) atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Sr2Nd2Cu2 octahedra, corners with four equivalent O(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra,  an edgeedge with one O(6)Sr2Nd2Cu2 octahedra, edges with two equivalent O(7)Ba2Sr2Cu2 octahedra, faces with two equivalent O(1)Ba4Cu2 octahedra, and faces with two equivalent O(2)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrNdCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.822
_cell_length_b   3.930
_cell_length_c   11.705
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.848
_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  0.177  1.0
  Sr  Sr1  1  0.500  0.500  0.820  1.0
  Nd  Nd2  1  0.500  0.500  0.503  1.0
  Cu  Cu3  1  0.000  0.000  0.348  1.0
  Cu  Cu4  1  0.000  0.000  0.658  1.0
  Cu  Cu5  1  0.000  0.000  0.996  1.0
  O  O6  1  0.000  0.000  0.157  1.0
  O  O7  1  0.000  0.000  0.838  1.0
  O  O8  1  0.500  0.000  0.374  1.0
  O  O9  1  0.000  0.500  0.372  1.0
  O  O10  1  0.500  0.000  0.632  1.0
  O  O11  1  0.000  0.500  0.636  1.0
  O  O12  1  0.000  0.500  0.990  1.0
[/CIF]
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The crystal structure described by BaSrNdCu3O7 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(7), and four equivalent O(1) atoms. Sr(1) is bonded in a distorted q6 geometry to two equivalent O(5), two equivalent O(6), two equivalent O(7), and four equivalent O(2) atoms. Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded to one O(2), two equivalent O(5), and two equivalent O(6) 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(1), one O(2), and two equivalent O(7) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(3) atom to form distorted OBa4Cu2 octahedra that share  a cornercorner with one O(2)Sr4Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(1)Ba4Cu2 octahedra, edges with four equivalent O(1)Ba4Cu2 octahedra, and faces with two equivalent O(7)Ba2Sr2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(2) is bonded to four equivalent Sr(1), one Cu(2), and one Cu(3) atom to form distorted OSr4Cu2 octahedra that share  a cornercorner with one O(1)Ba4Cu2 octahedra, corners with four equivalent O(7)Ba2Sr2Cu2 octahedra, corners with four equivalent O(6)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra, edges with four equivalent O(2)Sr4Cu2 octahedra, faces with two equivalent O(7)Ba2Sr2Cu2 octahedra, and faces with two equivalent O(6)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Cu(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(2) atoms. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(2) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Sr2Nd2Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra,  an edgeedge with one O(7)Ba2Sr2Cu2 octahedra, edges with two equivalent O(6)Sr2Nd2Cu2 octahedra, and faces with two equivalent O(2)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-59°. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Sr(1), and two equivalent Cu(3) atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with two equivalent O(7)Ba2Sr2Cu2 octahedra, corners with two equivalent O(6)Sr2Nd2Cu2 octahedra, corners with four equivalent O(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Sr4Cu2 octahedra,  an edgeedge with one O(6)Sr2Nd2Cu2 octahedra, edges with two equivalent O(7)Ba2Sr2Cu2 octahedra, faces with two equivalent O(1)Ba4Cu2 octahedra, and faces with two equivalent O(2)Sr4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 2-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrNdCu3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.822
_cell_length_b   3.930
_cell_length_c   11.705
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.848
_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  0.177  1.0
  Sr  Sr1  1  0.500  0.500  0.820  1.0
  Nd  Nd2  1  0.500  0.500  0.503  1.0
  Cu  Cu3  1  0.000  0.000  0.348  1.0
  Cu  Cu4  1  0.000  0.000  0.658  1.0
  Cu  Cu5  1  0.000  0.000  0.996  1.0
  O  O6  1  0.000  0.000  0.157  1.0
  O  O7  1  0.000  0.000  0.838  1.0
  O  O8  1  0.500  0.000  0.374  1.0
  O  O9  1  0.000  0.500  0.372  1.0
  O  O10  1  0.500  0.000  0.632  1.0
  O  O11  1  0.000  0.500  0.636  1.0
  O  O12  1  0.000  0.500  0.990  1.0
[/CIF]
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