The material structure described by Pb2Sr2NdCu3O8 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(4) atoms. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Cu(1), and one Pb(1) atom to form distorted OSr4CuPb octahedra that share corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr2Nd2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, faces with two equivalent O(2)Sr2Nd2Cu2 octahedra, and faces with two equivalent O(3)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 20-53°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr2Nd2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with three equivalent O(2)Sr2Nd2Cu2 octahedra, faces with two equivalent O(1)Sr4CuPb octahedra, and faces with four equivalent O(3)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr2Nd2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with three equivalent O(3)Sr2Nd2Cu2 octahedra, faces with two equivalent O(1)Sr4CuPb octahedra, and faces with four equivalent O(2)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(2), and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.873
_cell_length_b   3.894
_cell_length_c   16.049
_cell_angle_alpha   89.260
_cell_angle_beta   89.720
_cell_angle_gamma   89.615
_symmetry_Int_Tables_number   1
_cell_volume   242.029
_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
  Sr  Sr0  1  0.001  0.005  0.777  1.0
  Sr  Sr1  1  0.999  0.995  0.223  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.501  0.890  1.0
  Cu  Cu4  1  0.500  0.499  0.110  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Pb  Pb6  1  0.502  0.494  0.611  1.0
  Pb  Pb7  1  0.498  0.506  0.389  1.0
  O  O8  1  0.504  0.502  0.747  1.0
  O  O9  1  0.496  0.498  0.253  1.0
  O  O10  1  0.000  0.501  0.903  1.0
  O  O11  1  0.500  1.000  0.903  1.0
  O  O12  1  1.000  0.499  0.097  1.0
  O  O13  1  0.500  0.000  0.097  1.0
  O  O14  1  0.031  0.091  0.614  1.0
  O  O15  1  0.969  0.909  0.386  1.0
[/CIF]
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The material structure described by Pb2Sr2NdCu3O8 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(4) atoms. Pb(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Cu(1), and one Pb(1) atom to form distorted OSr4CuPb octahedra that share corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr2Nd2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with four equivalent O(1)Sr4CuPb octahedra, faces with two equivalent O(2)Sr2Nd2Cu2 octahedra, and faces with two equivalent O(3)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 20-53°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr2Nd2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with three equivalent O(2)Sr2Nd2Cu2 octahedra, faces with two equivalent O(1)Sr4CuPb octahedra, and faces with four equivalent O(3)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted OSr2Nd2Cu2 octahedra that share corners with four equivalent O(2)Sr2Nd2Cu2 octahedra, corners with four equivalent O(3)Sr2Nd2Cu2 octahedra, corners with four equivalent O(1)Sr4CuPb octahedra, edges with three equivalent O(3)Sr2Nd2Cu2 octahedra, faces with two equivalent O(1)Sr4CuPb octahedra, and faces with four equivalent O(2)Sr2Nd2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Cu(2), and two equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2NdCu3(PbO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.873
_cell_length_b   3.894
_cell_length_c   16.049
_cell_angle_alpha   89.260
_cell_angle_beta   89.720
_cell_angle_gamma   89.615
_symmetry_Int_Tables_number   1
_cell_volume   242.029
_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
  Sr  Sr0  1  0.001  0.005  0.777  1.0
  Sr  Sr1  1  0.999  0.995  0.223  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.501  0.890  1.0
  Cu  Cu4  1  0.500  0.499  0.110  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Pb  Pb6  1  0.502  0.494  0.611  1.0
  Pb  Pb7  1  0.498  0.506  0.389  1.0
  O  O8  1  0.504  0.502  0.747  1.0
  O  O9  1  0.496  0.498  0.253  1.0
  O  O10  1  0.000  0.501  0.903  1.0
  O  O11  1  0.500  1.000  0.903  1.0
  O  O12  1  1.000  0.499  0.097  1.0
  O  O13  1  0.500  0.000  0.097  1.0
  O  O14  1  0.031  0.091  0.614  1.0
  O  O15  1  0.969  0.909  0.386  1.0
[/CIF]
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