The material structure described by Nd3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to four equivalent P(2) and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent P(1) atoms. Cu(1) is bonded to two equivalent Nd(2), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted corner, edge, and face-sharing CuNd2P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Nd(2), four equivalent Cu(1), and one P(1) atom. In the second P site, P(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Cu(1) atoms. O(1) is bonded to four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. is represented by the CIF file [CIF]
data_Nd3Cu4(P2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.567
_cell_length_b   13.567
_cell_length_c   13.567
_cell_angle_alpha   163.086
_cell_angle_beta   163.086
_cell_angle_gamma   24.009
_symmetry_Int_Tables_number   1
_cell_volume   211.348
_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
  Nd  Nd0  1  0.295  0.295  0.000  1.0
  Nd  Nd1  1  0.705  0.705  0.000  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.594  0.094  0.500  1.0
  Cu  Cu4  1  0.406  0.906  0.500  1.0
  Cu  Cu5  1  0.094  0.594  0.500  1.0
  Cu  Cu6  1  0.906  0.406  0.500  1.0
  P  P7  1  0.458  0.458  0.000  1.0
  P  P8  1  0.542  0.542  0.000  1.0
  P  P9  1  0.141  0.141  0.000  1.0
  P  P10  1  0.859  0.859  0.000  1.0
  O  O11  1  0.750  0.250  0.500  1.0
  O  O12  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by Nd3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to four equivalent P(2) and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded in a 16-coordinate geometry to eight equivalent Cu(1) and eight equivalent P(1) atoms. Cu(1) is bonded to two equivalent Nd(2), two equivalent P(1), and two equivalent P(2) atoms to form a mixture of distorted corner, edge, and face-sharing CuNd2P4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 9-coordinate geometry to four equivalent Nd(2), four equivalent Cu(1), and one P(1) atom. In the second P site, P(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1) and four equivalent Cu(1) atoms. O(1) is bonded to four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. is represented by the CIF file [CIF]
data_Nd3Cu4(P2O)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.567
_cell_length_b   13.567
_cell_length_c   13.567
_cell_angle_alpha   163.086
_cell_angle_beta   163.086
_cell_angle_gamma   24.009
_symmetry_Int_Tables_number   1
_cell_volume   211.348
_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
  Nd  Nd0  1  0.295  0.295  0.000  1.0
  Nd  Nd1  1  0.705  0.705  0.000  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.594  0.094  0.500  1.0
  Cu  Cu4  1  0.406  0.906  0.500  1.0
  Cu  Cu5  1  0.094  0.594  0.500  1.0
  Cu  Cu6  1  0.906  0.406  0.500  1.0
  P  P7  1  0.458  0.458  0.000  1.0
  P  P8  1  0.542  0.542  0.000  1.0
  P  P9  1  0.141  0.141  0.000  1.0
  P  P10  1  0.859  0.859  0.000  1.0
  O  O11  1  0.750  0.250  0.500  1.0
  O  O12  1  0.250  0.750  0.500  1.0
[/CIF]
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