The material described by Nd2AuP3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to two equivalent Au(1), one P(1), two equivalent P(2), and four equivalent P(3) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent P(2) atoms. Au(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Nd(1), three equivalent Nd(2), and two equivalent Au(1) atoms to form PNd4Au2 octahedra that share corners with five equivalent P(2)Nd5P octahedra, edges with three equivalent P(2)Nd5P octahedra, and edges with four equivalent P(1)Nd4Au2 octahedra. The corner-sharing octahedral tilt angles range from 20-65°. In the second P site, P(2) is bonded to two equivalent Nd(1), three equivalent Nd(2), and one P(3) atom to form distorted PNd5P octahedra that share corners with five equivalent P(1)Nd4Au2 octahedra, edges with three equivalent P(1)Nd4Au2 octahedra, and edges with four equivalent P(2)Nd5P octahedra. The corner-sharing octahedral tilt angles range from 20-65°. In the third P site, P(3) is bonded in a 6-coordinate geometry to four equivalent Nd(1), two equivalent Au(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2P3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.771
_cell_length_b   4.192
_cell_length_c   16.718
_cell_angle_alpha   75.961
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.255
_cell_formula_units_Z   4
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  0.105  0.441  0.299  1.0
  Nd  Nd1  1  0.731  0.258  0.475  1.0
  Nd  Nd2  1  0.769  0.258  0.975  1.0
  Nd  Nd3  1  0.269  0.742  0.525  1.0
  Nd  Nd4  1  0.895  0.559  0.701  1.0
  Nd  Nd5  1  0.395  0.441  0.799  1.0
  Nd  Nd6  1  0.605  0.559  0.201  1.0
  Nd  Nd7  1  0.231  0.742  0.025  1.0
  P  P8  1  0.616  0.656  0.586  1.0
  P  P9  1  0.116  0.344  0.914  1.0
  P  P10  1  0.384  0.344  0.414  1.0
  P  P11  1  0.884  0.656  0.086  1.0
  P  P12  1  0.536  0.821  0.907  1.0
  P  P13  1  0.036  0.179  0.593  1.0
  P  P14  1  0.464  0.179  0.093  1.0
  P  P15  1  0.964  0.821  0.407  1.0
  P  P16  1  0.705  0.992  0.799  1.0
  P  P17  1  0.795  0.992  0.299  1.0
  P  P18  1  0.295  0.008  0.201  1.0
  P  P19  1  0.205  0.008  0.701  1.0
  Au  Au20  1  0.482  0.910  0.345  1.0
  Au  Au21  1  0.982  0.090  0.155  1.0
  Au  Au22  1  0.518  0.090  0.655  1.0
  Au  Au23  1  0.018  0.910  0.845  1.0
[/CIF]
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The material described by Nd2AuP3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to two equivalent Au(1), one P(1), two equivalent P(2), and four equivalent P(3) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to three equivalent P(1) and three equivalent P(2) atoms. Au(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1), two equivalent P(1), and two equivalent P(3) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Nd(1), three equivalent Nd(2), and two equivalent Au(1) atoms to form PNd4Au2 octahedra that share corners with five equivalent P(2)Nd5P octahedra, edges with three equivalent P(2)Nd5P octahedra, and edges with four equivalent P(1)Nd4Au2 octahedra. The corner-sharing octahedral tilt angles range from 20-65°. In the second P site, P(2) is bonded to two equivalent Nd(1), three equivalent Nd(2), and one P(3) atom to form distorted PNd5P octahedra that share corners with five equivalent P(1)Nd4Au2 octahedra, edges with three equivalent P(1)Nd4Au2 octahedra, and edges with four equivalent P(2)Nd5P octahedra. The corner-sharing octahedral tilt angles range from 20-65°. In the third P site, P(3) is bonded in a 6-coordinate geometry to four equivalent Nd(1), two equivalent Au(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2P3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.771
_cell_length_b   4.192
_cell_length_c   16.718
_cell_angle_alpha   75.961
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   528.255
_cell_formula_units_Z   4
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  0.105  0.441  0.299  1.0
  Nd  Nd1  1  0.731  0.258  0.475  1.0
  Nd  Nd2  1  0.769  0.258  0.975  1.0
  Nd  Nd3  1  0.269  0.742  0.525  1.0
  Nd  Nd4  1  0.895  0.559  0.701  1.0
  Nd  Nd5  1  0.395  0.441  0.799  1.0
  Nd  Nd6  1  0.605  0.559  0.201  1.0
  Nd  Nd7  1  0.231  0.742  0.025  1.0
  P  P8  1  0.616  0.656  0.586  1.0
  P  P9  1  0.116  0.344  0.914  1.0
  P  P10  1  0.384  0.344  0.414  1.0
  P  P11  1  0.884  0.656  0.086  1.0
  P  P12  1  0.536  0.821  0.907  1.0
  P  P13  1  0.036  0.179  0.593  1.0
  P  P14  1  0.464  0.179  0.093  1.0
  P  P15  1  0.964  0.821  0.407  1.0
  P  P16  1  0.705  0.992  0.799  1.0
  P  P17  1  0.795  0.992  0.299  1.0
  P  P18  1  0.295  0.008  0.201  1.0
  P  P19  1  0.205  0.008  0.701  1.0
  Au  Au20  1  0.482  0.910  0.345  1.0
  Au  Au21  1  0.982  0.090  0.155  1.0
  Au  Au22  1  0.518  0.090  0.655  1.0
  Au  Au23  1  0.018  0.910  0.845  1.0
[/CIF]
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