The compound described by ErFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Fe(2) atoms. In the second Er site, Er(2) is bonded in a 18-coordinate geometry to twelve equivalent Fe(2) and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Er(1) and six equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent Er(1), two equivalent Er(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Er(2) and six equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.036
_cell_length_c   7.026
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.289
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Er  Er1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.333  0.667  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.715  1.0
  Fe  Fe4  1  0.500  0.000  0.285  1.0
  Fe  Fe5  1  0.667  0.333  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.285  1.0
  Fe  Fe7  1  0.500  0.000  0.715  1.0
  Fe  Fe8  1  0.000  0.500  0.285  1.0
  Fe  Fe9  1  0.500  0.500  0.715  1.0
  B  B10  1  0.333  0.667  0.500  1.0
  B  B11  1  0.667  0.333  0.500  1.0
[/CIF]
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The compound described by ErFe4B crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Fe(2) atoms. In the second Er site, Er(2) is bonded in a 18-coordinate geometry to twelve equivalent Fe(2) and six equivalent B(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Er(1) and six equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to two equivalent Er(1), two equivalent Er(2), two equivalent Fe(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Er(2) and six equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ErFe4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.036
_cell_length_c   7.026
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.289
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Er  Er1  1  0.000  0.000  0.500  1.0
  Fe  Fe2  1  0.333  0.667  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.715  1.0
  Fe  Fe4  1  0.500  0.000  0.285  1.0
  Fe  Fe5  1  0.667  0.333  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.285  1.0
  Fe  Fe7  1  0.500  0.000  0.715  1.0
  Fe  Fe8  1  0.000  0.500  0.285  1.0
  Fe  Fe9  1  0.500  0.500  0.715  1.0
  B  B10  1  0.333  0.667  0.500  1.0
  B  B11  1  0.667  0.333  0.500  1.0
[/CIF]
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