The material described by DyFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Dy site, Dy(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 Dy(2), three equivalent Dy(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeDy5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Dy6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Dy5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Dy5Fe7 cuboctahedra, faces with three equivalent Fe(3)Dy6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Dy5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Dy(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Dy(1) and six equivalent Fe(1) atoms to form FeDy6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Dy5Fe7 cuboctahedra, edges with six equivalent Fe(3)Dy6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Dy5Fe7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_DyFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.164
_cell_length_b   5.164
_cell_length_c   8.632
_cell_angle_alpha   72.577
_cell_angle_beta   72.596
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   187.073
_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
  Dy  Dy0  1  0.142  0.142  0.574  1.0
  Dy  Dy1  1  0.858  0.858  0.426  1.0
  Dy  Dy2  1  1.000  1.000  0.000  1.0
  Fe  Fe3  1  0.083  0.580  0.758  1.0
  Fe  Fe4  1  0.579  0.580  0.758  1.0
  Fe  Fe5  1  0.580  0.083  0.758  1.0
  Fe  Fe6  1  0.917  0.420  0.242  1.0
  Fe  Fe7  1  0.421  0.420  0.242  1.0
  Fe  Fe8  1  0.420  0.917  0.242  1.0
  Fe  Fe9  1  0.333  0.333  0.002  1.0
  Fe  Fe10  1  0.667  0.667  0.998  1.0
  Fe  Fe11  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by DyFe3 crystallizes in the trigonal R-3m space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 12-coordinate geometry to three equivalent Fe(3) and nine equivalent Fe(1) atoms. In the second Dy site, Dy(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 Dy(2), three equivalent Dy(1), one Fe(3), two equivalent Fe(2), and four equivalent Fe(1) atoms to form FeDy5Fe7 cuboctahedra that share corners with two equivalent Fe(3)Dy6Fe6 cuboctahedra, corners with fifteen equivalent Fe(1)Dy5Fe7 cuboctahedra, edges with eight equivalent Fe(1)Dy5Fe7 cuboctahedra, faces with three equivalent Fe(3)Dy6Fe6 cuboctahedra, and faces with eleven equivalent Fe(1)Dy5Fe7 cuboctahedra. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Dy(2) and six equivalent Fe(1) atoms. In the third Fe site, Fe(3) is bonded to six equivalent Dy(1) and six equivalent Fe(1) atoms to form FeDy6Fe6 cuboctahedra that share corners with twelve equivalent Fe(1)Dy5Fe7 cuboctahedra, edges with six equivalent Fe(3)Dy6Fe6 cuboctahedra, and faces with eighteen equivalent Fe(1)Dy5Fe7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_DyFe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.164
_cell_length_b   5.164
_cell_length_c   8.632
_cell_angle_alpha   72.577
_cell_angle_beta   72.596
_cell_angle_gamma   59.999
_symmetry_Int_Tables_number   1
_cell_volume   187.073
_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
  Dy  Dy0  1  0.142  0.142  0.574  1.0
  Dy  Dy1  1  0.858  0.858  0.426  1.0
  Dy  Dy2  1  1.000  1.000  0.000  1.0
  Fe  Fe3  1  0.083  0.580  0.758  1.0
  Fe  Fe4  1  0.579  0.580  0.758  1.0
  Fe  Fe5  1  0.580  0.083  0.758  1.0
  Fe  Fe6  1  0.917  0.420  0.242  1.0
  Fe  Fe7  1  0.421  0.420  0.242  1.0
  Fe  Fe8  1  0.420  0.917  0.242  1.0
  Fe  Fe9  1  0.333  0.333  0.002  1.0
  Fe  Fe10  1  0.667  0.667  0.998  1.0
  Fe  Fe11  1  0.500  0.500  0.500  1.0
[/CIF]
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