The structure described by NpFe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Np(1) is bonded to four equivalent Fe(2) and eight equivalent Fe(1) atoms to form NpFe12 cuboctahedra that share corners with four equivalent Np(1)Fe12 cuboctahedra, corners with eight equivalent Fe(2)Np4Fe8 cuboctahedra, edges with eight equivalent Np(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(1)Np4Fe8 cuboctahedra, faces with four equivalent Np(1)Fe12 cuboctahedra, faces with six equivalent Fe(2)Np4Fe8 cuboctahedra, and faces with eight equivalent Fe(1)Np4Fe8 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Np(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form distorted FeNp4Fe8 cuboctahedra that share corners with twelve equivalent Fe(1)Np4Fe8 cuboctahedra, edges with eight equivalent Np(1)Fe12 cuboctahedra, edges with eight equivalent Fe(1)Np4Fe8 cuboctahedra, edges with eight equivalent Fe(2)Np4Fe8 cuboctahedra, faces with four equivalent Np(1)Fe12 cuboctahedra, faces with four equivalent Fe(2)Np4Fe8 cuboctahedra, and faces with ten equivalent Fe(1)Np4Fe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to four equivalent Np(1) and eight equivalent Fe(1) atoms to form distorted FeNp4Fe8 cuboctahedra that share corners with four equivalent Fe(2)Np4Fe8 cuboctahedra, corners with eight equivalent Np(1)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Np4Fe8 cuboctahedra, edges with sixteen equivalent Fe(1)Np4Fe8 cuboctahedra, faces with four equivalent Fe(2)Np4Fe8 cuboctahedra, faces with six equivalent Np(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(1)Np4Fe8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NpFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.531
_cell_length_b   4.531
_cell_length_c   4.531
_cell_angle_alpha   131.478
_cell_angle_beta   131.478
_cell_angle_gamma   71.054
_symmetry_Int_Tables_number   1
_cell_volume   51.128
_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
  Np  Np0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.250  0.500  1.0
  Fe  Fe2  1  0.250  0.750  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by NpFe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Np(1) is bonded to four equivalent Fe(2) and eight equivalent Fe(1) atoms to form NpFe12 cuboctahedra that share corners with four equivalent Np(1)Fe12 cuboctahedra, corners with eight equivalent Fe(2)Np4Fe8 cuboctahedra, edges with eight equivalent Np(1)Fe12 cuboctahedra, edges with sixteen equivalent Fe(1)Np4Fe8 cuboctahedra, faces with four equivalent Np(1)Fe12 cuboctahedra, faces with six equivalent Fe(2)Np4Fe8 cuboctahedra, and faces with eight equivalent Fe(1)Np4Fe8 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to four equivalent Np(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form distorted FeNp4Fe8 cuboctahedra that share corners with twelve equivalent Fe(1)Np4Fe8 cuboctahedra, edges with eight equivalent Np(1)Fe12 cuboctahedra, edges with eight equivalent Fe(1)Np4Fe8 cuboctahedra, edges with eight equivalent Fe(2)Np4Fe8 cuboctahedra, faces with four equivalent Np(1)Fe12 cuboctahedra, faces with four equivalent Fe(2)Np4Fe8 cuboctahedra, and faces with ten equivalent Fe(1)Np4Fe8 cuboctahedra. In the second Fe site, Fe(2) is bonded to four equivalent Np(1) and eight equivalent Fe(1) atoms to form distorted FeNp4Fe8 cuboctahedra that share corners with four equivalent Fe(2)Np4Fe8 cuboctahedra, corners with eight equivalent Np(1)Fe12 cuboctahedra, edges with eight equivalent Fe(2)Np4Fe8 cuboctahedra, edges with sixteen equivalent Fe(1)Np4Fe8 cuboctahedra, faces with four equivalent Fe(2)Np4Fe8 cuboctahedra, faces with six equivalent Np(1)Fe12 cuboctahedra, and faces with eight equivalent Fe(1)Np4Fe8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NpFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.531
_cell_length_b   4.531
_cell_length_c   4.531
_cell_angle_alpha   131.478
_cell_angle_beta   131.478
_cell_angle_gamma   71.054
_symmetry_Int_Tables_number   1
_cell_volume   51.128
_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
  Np  Np0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.250  0.500  1.0
  Fe  Fe2  1  0.250  0.750  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
[/CIF]
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