The material described by ErFeNi4 crystallizes in the hexagonal P-6m2 space group. Er(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Ni(1), and twelve equivalent Ni(2) atoms. Fe(1) is bonded to three equivalent Er(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted FeEr3Ni9 cuboctahedra that share corners with nine equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, corners with twelve equivalent Ni(2)Er4Fe2Ni6 cuboctahedra, edges with six equivalent Fe(1)Er3Ni9 cuboctahedra, faces with two equivalent Fe(1)Er3Ni9 cuboctahedra, faces with three equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)Er4Fe2Ni6 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Er(1), three equivalent Fe(1), and six equivalent Ni(2) atoms to form distorted NiEr3Fe3Ni6 cuboctahedra that share corners with nine equivalent Fe(1)Er3Ni9 cuboctahedra, corners with twelve equivalent Ni(2)Er4Fe2Ni6 cuboctahedra, edges with six equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, faces with two equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, faces with three equivalent Fe(1)Er3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(2)Er4Fe2Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Er(1), two equivalent Fe(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted NiEr4Fe2Ni6 cuboctahedra that share corners with four equivalent Fe(1)Er3Ni9 cuboctahedra, corners with four equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)Er4Fe2Ni6 cuboctahedra, edges with ten equivalent Ni(2)Er4Fe2Ni6 cuboctahedra, faces with six equivalent Fe(1)Er3Ni9 cuboctahedra, faces with six equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)Er4Fe2Ni6 cuboctahedra. is represented by the CIF card [CIF]
data_ErFeNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.889
_cell_length_b   4.889
_cell_length_c   3.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   80.974
_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
  Er  Er0  1  0.667  0.333  0.000  1.0
  Fe  Fe1  1  0.333  0.667  0.000  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.166  0.834  0.500  1.0
  Ni  Ni4  1  0.166  0.333  0.500  1.0
  Ni  Ni5  1  0.667  0.834  0.500  1.0
[/CIF]
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The material described by ErFeNi4 crystallizes in the hexagonal P-6m2 space group. Er(1) is bonded in a 18-coordinate geometry to three equivalent Fe(1), three equivalent Ni(1), and twelve equivalent Ni(2) atoms. Fe(1) is bonded to three equivalent Er(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form distorted FeEr3Ni9 cuboctahedra that share corners with nine equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, corners with twelve equivalent Ni(2)Er4Fe2Ni6 cuboctahedra, edges with six equivalent Fe(1)Er3Ni9 cuboctahedra, faces with two equivalent Fe(1)Er3Ni9 cuboctahedra, faces with three equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, and faces with eighteen equivalent Ni(2)Er4Fe2Ni6 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Er(1), three equivalent Fe(1), and six equivalent Ni(2) atoms to form distorted NiEr3Fe3Ni6 cuboctahedra that share corners with nine equivalent Fe(1)Er3Ni9 cuboctahedra, corners with twelve equivalent Ni(2)Er4Fe2Ni6 cuboctahedra, edges with six equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, faces with two equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, faces with three equivalent Fe(1)Er3Ni9 cuboctahedra, and faces with eighteen equivalent Ni(2)Er4Fe2Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Er(1), two equivalent Fe(1), two equivalent Ni(1), and four equivalent Ni(2) atoms to form distorted NiEr4Fe2Ni6 cuboctahedra that share corners with four equivalent Fe(1)Er3Ni9 cuboctahedra, corners with four equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, corners with sixteen equivalent Ni(2)Er4Fe2Ni6 cuboctahedra, edges with ten equivalent Ni(2)Er4Fe2Ni6 cuboctahedra, faces with six equivalent Fe(1)Er3Ni9 cuboctahedra, faces with six equivalent Ni(1)Er3Fe3Ni6 cuboctahedra, and faces with ten equivalent Ni(2)Er4Fe2Ni6 cuboctahedra. is represented by the CIF card [CIF]
data_ErFeNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.889
_cell_length_b   4.889
_cell_length_c   3.912
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   80.974
_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
  Er  Er0  1  0.667  0.333  0.000  1.0
  Fe  Fe1  1  0.333  0.667  0.000  1.0
  Ni  Ni2  1  0.000  0.000  0.000  1.0
  Ni  Ni3  1  0.166  0.834  0.500  1.0
  Ni  Ni4  1  0.166  0.333  0.500  1.0
  Ni  Ni5  1  0.667  0.834  0.500  1.0
[/CIF]
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