The material described by NdNi4Cu crystallizes in the orthorhombic Cmmm space group. Nd(1) is bonded in a 18-coordinate geometry to six equivalent Ni(1), eight equivalent Ni(2), and four equivalent Cu(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Nd(1), four equivalent Ni(2), and two equivalent Cu(1) atoms. In the second Ni site, Ni(2) is bonded to four equivalent Nd(1), two equivalent Ni(2), four equivalent Ni(1), and two equivalent Cu(1) atoms to form NiNd4Cu2Ni6 cuboctahedra that share corners with four equivalent Cu(1)Nd4Ni8 cuboctahedra, corners with twelve equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra, edges with four equivalent Cu(1)Nd4Ni8 cuboctahedra, edges with six equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra, faces with four equivalent Cu(1)Nd4Ni8 cuboctahedra, and faces with six equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra. Cu(1) is bonded to four equivalent Nd(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form CuNd4Ni8 cuboctahedra that share corners with eight equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra, corners with eight equivalent Cu(1)Nd4Ni8 cuboctahedra, edges with two equivalent Cu(1)Nd4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra, faces with two equivalent Cu(1)Nd4Ni8 cuboctahedra, and faces with eight equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdCuNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.955
_cell_length_b   4.955
_cell_length_c   3.955
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.123
_symmetry_Int_Tables_number   1
_cell_volume   83.118
_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  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.176  0.824  0.000  1.0
  Ni  Ni3  1  0.824  0.176  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by NdNi4Cu crystallizes in the orthorhombic Cmmm space group. Nd(1) is bonded in a 18-coordinate geometry to six equivalent Ni(1), eight equivalent Ni(2), and four equivalent Cu(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Nd(1), four equivalent Ni(2), and two equivalent Cu(1) atoms. In the second Ni site, Ni(2) is bonded to four equivalent Nd(1), two equivalent Ni(2), four equivalent Ni(1), and two equivalent Cu(1) atoms to form NiNd4Cu2Ni6 cuboctahedra that share corners with four equivalent Cu(1)Nd4Ni8 cuboctahedra, corners with twelve equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra, edges with four equivalent Cu(1)Nd4Ni8 cuboctahedra, edges with six equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra, faces with four equivalent Cu(1)Nd4Ni8 cuboctahedra, and faces with six equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra. Cu(1) is bonded to four equivalent Nd(1), four equivalent Ni(1), and four equivalent Ni(2) atoms to form CuNd4Ni8 cuboctahedra that share corners with eight equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra, corners with eight equivalent Cu(1)Nd4Ni8 cuboctahedra, edges with two equivalent Cu(1)Nd4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra, faces with two equivalent Cu(1)Nd4Ni8 cuboctahedra, and faces with eight equivalent Ni(2)Nd4Cu2Ni6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NdCuNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.955
_cell_length_b   4.955
_cell_length_c   3.955
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   121.123
_symmetry_Int_Tables_number   1
_cell_volume   83.118
_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  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.176  0.824  0.000  1.0
  Ni  Ni3  1  0.824  0.176  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.500  1.0
[/CIF]
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