The compound described by Nd3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Nd(1), four equivalent Nd(2), and four equivalent Hf(1) atoms to form NdNd8Hf4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Hf4 cuboctahedra, edges with eight equivalent Nd(1)Nd8Hf4 cuboctahedra, edges with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Nd12 cuboctahedra, faces with four equivalent Nd(2)Nd8Hf4 cuboctahedra, faces with four equivalent Hf(1)Nd12 cuboctahedra, and faces with ten equivalent Nd(1)Nd8Hf4 cuboctahedra. In the second Nd site, Nd(2) is bonded to eight equivalent Nd(1) and four equivalent Hf(1) atoms to form NdNd8Hf4 cuboctahedra that share corners with four equivalent Nd(2)Nd8Hf4 cuboctahedra, corners with eight equivalent Hf(1)Nd12 cuboctahedra, edges with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hf4 cuboctahedra, faces with four equivalent Nd(2)Nd8Hf4 cuboctahedra, faces with six equivalent Hf(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hf4 cuboctahedra. Hf(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form HfNd12 cuboctahedra that share corners with four equivalent Hf(1)Nd12 cuboctahedra, corners with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hf4 cuboctahedra, faces with four equivalent Hf(1)Nd12 cuboctahedra, faces with six equivalent Nd(2)Nd8Hf4 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hf4 cuboctahedra. is represented by the CIF file [CIF]
data_Nd3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.098
_cell_length_b   6.098
_cell_length_c   6.098
_cell_angle_alpha   131.505
_cell_angle_beta   131.505
_cell_angle_gamma   71.012
_symmetry_Int_Tables_number   1
_cell_volume   124.520
_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  0.750  0.250  0.500  1.0
  Nd  Nd1  1  0.250  0.750  0.500  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Hf  Hf3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Nd3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to four equivalent Nd(1), four equivalent Nd(2), and four equivalent Hf(1) atoms to form NdNd8Hf4 cuboctahedra that share corners with twelve equivalent Nd(1)Nd8Hf4 cuboctahedra, edges with eight equivalent Nd(1)Nd8Hf4 cuboctahedra, edges with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Nd12 cuboctahedra, faces with four equivalent Nd(2)Nd8Hf4 cuboctahedra, faces with four equivalent Hf(1)Nd12 cuboctahedra, and faces with ten equivalent Nd(1)Nd8Hf4 cuboctahedra. In the second Nd site, Nd(2) is bonded to eight equivalent Nd(1) and four equivalent Hf(1) atoms to form NdNd8Hf4 cuboctahedra that share corners with four equivalent Nd(2)Nd8Hf4 cuboctahedra, corners with eight equivalent Hf(1)Nd12 cuboctahedra, edges with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hf4 cuboctahedra, faces with four equivalent Nd(2)Nd8Hf4 cuboctahedra, faces with six equivalent Hf(1)Nd12 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hf4 cuboctahedra. Hf(1) is bonded to four equivalent Nd(2) and eight equivalent Nd(1) atoms to form HfNd12 cuboctahedra that share corners with four equivalent Hf(1)Nd12 cuboctahedra, corners with eight equivalent Nd(2)Nd8Hf4 cuboctahedra, edges with eight equivalent Hf(1)Nd12 cuboctahedra, edges with sixteen equivalent Nd(1)Nd8Hf4 cuboctahedra, faces with four equivalent Hf(1)Nd12 cuboctahedra, faces with six equivalent Nd(2)Nd8Hf4 cuboctahedra, and faces with eight equivalent Nd(1)Nd8Hf4 cuboctahedra. is represented by the CIF file [CIF]
data_Nd3Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.098
_cell_length_b   6.098
_cell_length_c   6.098
_cell_angle_alpha   131.505
_cell_angle_beta   131.505
_cell_angle_gamma   71.012
_symmetry_Int_Tables_number   1
_cell_volume   124.520
_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  0.750  0.250  0.500  1.0
  Nd  Nd1  1  0.250  0.750  0.500  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Hf  Hf3  1  0.000  0.000  0.000  1.0
[/CIF]
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