The crystal structure described by ErFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Er site, Er(2) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Er(2), three equivalent Er(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeEr5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Er6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Er5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Er5Fe7 cuboctahedra, faces with three equivalent Fe(3)Er6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Er5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Er(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Er(1) and six equivalent Fe(1) atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Er5Fe7 cuboctahedra, edges with six equivalent Fe(3)Er6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Er5Fe7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.586
_cell_length_b   8.586
_cell_length_c   8.586
_cell_angle_alpha   34.815
_cell_angle_beta   34.815
_cell_angle_gamma   34.815
_symmetry_Int_Tables_number   1
_cell_volume   184.145
_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
  Er  Er0  1  0.142  0.142  0.142  1.0
  Er  Er1  1  0.000  0.000  0.000  1.0
  Er  Er2  1  0.858  0.858  0.858  1.0
  Fe  Fe3  1  0.420  0.420  0.918  1.0
  Fe  Fe4  1  0.918  0.420  0.420  1.0
  Fe  Fe5  1  0.580  0.082  0.580  1.0
  Fe  Fe6  1  0.580  0.580  0.082  1.0
  Fe  Fe7  1  0.420  0.918  0.420  1.0
  Fe  Fe8  1  0.082  0.580  0.580  1.0
  Fe  Fe9  1  0.333  0.333  0.333  1.0
  Fe  Fe10  1  0.667  0.667  0.667  1.0
  Fe  Fe11  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by ErFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Er site, Er(2) is bonded in a 18-coordinate geometry to six equivalent Fe(2) and twelve equivalent Fe(1) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Er(2), three equivalent Er(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeEr5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Er6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Er5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Er5Fe7 cuboctahedra, faces with three equivalent Fe(3)Er6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Er5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Er(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Er(1) and six equivalent Fe(1) atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Er5Fe7 cuboctahedra, edges with six equivalent Fe(3)Er6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Er5Fe7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.586
_cell_length_b   8.586
_cell_length_c   8.586
_cell_angle_alpha   34.815
_cell_angle_beta   34.815
_cell_angle_gamma   34.815
_symmetry_Int_Tables_number   1
_cell_volume   184.145
_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
  Er  Er0  1  0.142  0.142  0.142  1.0
  Er  Er1  1  0.000  0.000  0.000  1.0
  Er  Er2  1  0.858  0.858  0.858  1.0
  Fe  Fe3  1  0.420  0.420  0.918  1.0
  Fe  Fe4  1  0.918  0.420  0.420  1.0
  Fe  Fe5  1  0.580  0.082  0.580  1.0
  Fe  Fe6  1  0.580  0.580  0.082  1.0
  Fe  Fe7  1  0.420  0.918  0.420  1.0
  Fe  Fe8  1  0.082  0.580  0.580  1.0
  Fe  Fe9  1  0.333  0.333  0.333  1.0
  Fe  Fe10  1  0.667  0.667  0.667  1.0
  Fe  Fe11  1  0.500  0.500  0.500  1.0
[/CIF]
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