The crystal structure described by Yb4(FeB2)3 crystallizes in the trigonal R-3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 10-coordinate geometry to three equivalent Yb(2), four equivalent Fe(2), and six equivalent B(1) atoms. In the second Yb site, Yb(2) is bonded in a 13-coordinate geometry to one Yb(2), three equivalent Yb(1), three 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 distorted hexagonal bipyramidal geometry to two equivalent Fe(2) and six equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded to three equivalent Yb(2), four equivalent Yb(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FeYb7Fe hexagonal bipyramids. B(1) is bonded in a 8-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), one Fe(1), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Yb4(FeB2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.532
_cell_length_b   5.532
_cell_length_c   8.026
_cell_angle_alpha   69.841
_cell_angle_beta   69.841
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   195.137
_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
  Yb  Yb0  1  0.763  0.763  0.711  1.0
  Yb  Yb1  1  0.237  0.237  0.289  1.0
  Yb  Yb2  1  0.574  0.574  0.277  1.0
  Yb  Yb3  1  0.426  0.426  0.723  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.894  0.894  0.317  1.0
  Fe  Fe6  1  0.106  0.106  0.683  1.0
  B  B7  1  0.000  0.646  0.000  1.0
  B  B8  1  0.354  0.000  0.000  1.0
  B  B9  1  0.646  0.354  0.000  1.0
  B  B10  1  0.646  0.000  0.000  1.0
  B  B11  1  0.354  0.646  0.000  1.0
  B  B12  1  0.000  0.354  0.000  1.0
[/CIF]
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The crystal structure described by Yb4(FeB2)3 crystallizes in the trigonal R-3m space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 10-coordinate geometry to three equivalent Yb(2), four equivalent Fe(2), and six equivalent B(1) atoms. In the second Yb site, Yb(2) is bonded in a 13-coordinate geometry to one Yb(2), three equivalent Yb(1), three 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 distorted hexagonal bipyramidal geometry to two equivalent Fe(2) and six equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded to three equivalent Yb(2), four equivalent Yb(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing FeYb7Fe hexagonal bipyramids. B(1) is bonded in a 8-coordinate geometry to two equivalent Yb(1), two equivalent Yb(2), one Fe(1), and three equivalent B(1) atoms. is represented by the CIF file [CIF]
data_Yb4(FeB2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.532
_cell_length_b   5.532
_cell_length_c   8.026
_cell_angle_alpha   69.841
_cell_angle_beta   69.841
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   195.137
_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
  Yb  Yb0  1  0.763  0.763  0.711  1.0
  Yb  Yb1  1  0.237  0.237  0.289  1.0
  Yb  Yb2  1  0.574  0.574  0.277  1.0
  Yb  Yb3  1  0.426  0.426  0.723  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.894  0.894  0.317  1.0
  Fe  Fe6  1  0.106  0.106  0.683  1.0
  B  B7  1  0.000  0.646  0.000  1.0
  B  B8  1  0.354  0.000  0.000  1.0
  B  B9  1  0.646  0.354  0.000  1.0
  B  B10  1  0.646  0.000  0.000  1.0
  B  B11  1  0.354  0.646  0.000  1.0
  B  B12  1  0.000  0.354  0.000  1.0
[/CIF]
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