The material described by NdNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Nd(2), three equivalent Nd(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form NiNd5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Nd6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Nd5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Nd5Ni7 cuboctahedra, faces with three equivalent Ni(3)Nd6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Nd5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Nd(1) and six equivalent Ni(1) atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Nd5Ni7 cuboctahedra, edges with six equivalent Ni(3)Nd6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Nd5Ni7 cuboctahedra. is represented by the CIF file [CIF]
data_NdNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.996
_cell_length_b   4.996
_cell_length_c   8.661
_cell_angle_alpha   73.264
_cell_angle_beta   73.264
_cell_angle_gamma   60.016
_symmetry_Int_Tables_number   1
_cell_volume   176.587
_cell_formula_units_Z   3
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  0.139  0.139  0.584  1.0
  Nd  Nd1  1  0.861  0.861  0.416  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.081  0.580  0.759  1.0
  Ni  Ni4  1  0.580  0.580  0.759  1.0
  Ni  Ni5  1  0.580  0.081  0.759  1.0
  Ni  Ni6  1  0.919  0.420  0.241  1.0
  Ni  Ni7  1  0.420  0.420  0.241  1.0
  Ni  Ni8  1  0.420  0.919  0.241  1.0
  Ni  Ni9  1  0.333  0.333  0.001  1.0
  Ni  Ni10  1  0.667  0.667  0.999  1.0
  Ni  Ni11  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by NdNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Nd(2), three equivalent Nd(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form NiNd5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Nd6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Nd5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Nd5Ni7 cuboctahedra, faces with three equivalent Ni(3)Nd6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Nd5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Nd(2) and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Nd(1) and six equivalent Ni(1) atoms to form NiNd6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Nd5Ni7 cuboctahedra, edges with six equivalent Ni(3)Nd6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Nd5Ni7 cuboctahedra. is represented by the CIF file [CIF]
data_NdNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.996
_cell_length_b   4.996
_cell_length_c   8.661
_cell_angle_alpha   73.264
_cell_angle_beta   73.264
_cell_angle_gamma   60.016
_symmetry_Int_Tables_number   1
_cell_volume   176.587
_cell_formula_units_Z   3
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  0.139  0.139  0.584  1.0
  Nd  Nd1  1  0.861  0.861  0.416  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.081  0.580  0.759  1.0
  Ni  Ni4  1  0.580  0.580  0.759  1.0
  Ni  Ni5  1  0.580  0.081  0.759  1.0
  Ni  Ni6  1  0.919  0.420  0.241  1.0
  Ni  Ni7  1  0.420  0.420  0.241  1.0
  Ni  Ni8  1  0.420  0.919  0.241  1.0
  Ni  Ni9  1  0.333  0.333  0.001  1.0
  Ni  Ni10  1  0.667  0.667  0.999  1.0
  Ni  Ni11  1  0.500  0.500  0.500  1.0
[/CIF]
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