The material described by Fe23(BC)3 crystallizes in the trigonal R3m space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to one Fe(8) and two equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one Fe(8), one B(1), and one C(1) atom. In the third Fe site, Fe(3) is bonded in a distorted bent 150 degrees geometry to one Fe(8) and two equivalent C(1) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(9) and three equivalent B(1) atoms. In the fifth Fe site, Fe(5) is bonded in a distorted trigonal non-coplanar geometry to one Fe(9), one B(1), and two equivalent C(1) atoms. In the sixth Fe site, Fe(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10) and three equivalent C(1) atoms. In the seventh Fe site, Fe(7) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10), two equivalent B(1), and one C(1) atom. In the eighth Fe site, Fe(8) is bonded in a distorted cuboctahedral geometry to three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the ninth Fe site, Fe(9) is bonded in a distorted tetrahedral geometry to one Fe(4) and three equivalent Fe(5) atoms. In the tenth Fe site, Fe(10) is bonded in a distorted tetrahedral geometry to one Fe(6) and three equivalent Fe(7) atoms. B(1) is bonded in a 8-coordinate geometry to one Fe(4), one Fe(5), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(7) atoms. C(1) is bonded in a 8-coordinate geometry to one Fe(6), one Fe(7), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(5) atoms. is represented by the CIF file [CIF]
data_Fe23(BC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.446
_cell_length_b   7.446
_cell_length_c   7.446
_cell_angle_alpha   60.014
_cell_angle_beta   60.014
_cell_angle_gamma   60.014
_symmetry_Int_Tables_number   1
_cell_volume   292.039
_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
  Fe  Fe0  1  0.000  0.345  0.000  1.0
  Fe  Fe1  1  0.345  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.345  1.0
  Fe  Fe3  1  0.341  0.996  0.660  1.0
  Fe  Fe4  1  0.996  0.341  0.660  1.0
  Fe  Fe5  1  0.000  0.000  0.663  1.0
  Fe  Fe6  1  0.660  0.996  0.341  1.0
  Fe  Fe7  1  0.663  0.000  0.000  1.0
  Fe  Fe8  1  0.660  0.341  0.996  1.0
  Fe  Fe9  1  0.000  0.663  0.000  1.0
  Fe  Fe10  1  0.996  0.660  0.341  1.0
  Fe  Fe11  1  0.341  0.660  0.996  1.0
  Fe  Fe12  1  0.380  0.380  0.380  1.0
  Fe  Fe13  1  0.385  0.385  0.851  1.0
  Fe  Fe14  1  0.851  0.385  0.385  1.0
  Fe  Fe15  1  0.385  0.851  0.385  1.0
  Fe  Fe16  1  0.616  0.616  0.616  1.0
  Fe  Fe17  1  0.620  0.620  0.146  1.0
  Fe  Fe18  1  0.146  0.620  0.620  1.0
  Fe  Fe19  1  0.620  0.146  0.620  1.0
  Fe  Fe20  1  0.004  0.004  0.004  1.0
  Fe  Fe21  1  0.249  0.249  0.249  1.0
  Fe  Fe22  1  0.749  0.749  0.749  1.0
  B  B23  1  0.275  0.724  0.275  1.0
  B  B24  1  0.724  0.275  0.275  1.0
  B  B25  1  0.275  0.275  0.724  1.0
  C  C26  1  0.721  0.277  0.721  1.0
  C  C27  1  0.277  0.721  0.721  1.0
  C  C28  1  0.721  0.721  0.277  1.0
[/CIF]
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The material described by Fe23(BC)3 crystallizes in the trigonal R3m space group. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to one Fe(8) and two equivalent B(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted bent 150 degrees geometry to one Fe(8), one B(1), and one C(1) atom. In the third Fe site, Fe(3) is bonded in a distorted bent 150 degrees geometry to one Fe(8) and two equivalent C(1) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(9) and three equivalent B(1) atoms. In the fifth Fe site, Fe(5) is bonded in a distorted trigonal non-coplanar geometry to one Fe(9), one B(1), and two equivalent C(1) atoms. In the sixth Fe site, Fe(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10) and three equivalent C(1) atoms. In the seventh Fe site, Fe(7) is bonded in a distorted trigonal non-coplanar geometry to one Fe(10), two equivalent B(1), and one C(1) atom. In the eighth Fe site, Fe(8) is bonded in a distorted cuboctahedral geometry to three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. In the ninth Fe site, Fe(9) is bonded in a distorted tetrahedral geometry to one Fe(4) and three equivalent Fe(5) atoms. In the tenth Fe site, Fe(10) is bonded in a distorted tetrahedral geometry to one Fe(6) and three equivalent Fe(7) atoms. B(1) is bonded in a 8-coordinate geometry to one Fe(4), one Fe(5), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(7) atoms. C(1) is bonded in a 8-coordinate geometry to one Fe(6), one Fe(7), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Fe(5) atoms. is represented by the CIF file [CIF]
data_Fe23(BC)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.446
_cell_length_b   7.446
_cell_length_c   7.446
_cell_angle_alpha   60.014
_cell_angle_beta   60.014
_cell_angle_gamma   60.014
_symmetry_Int_Tables_number   1
_cell_volume   292.039
_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
  Fe  Fe0  1  0.000  0.345  0.000  1.0
  Fe  Fe1  1  0.345  0.000  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.345  1.0
  Fe  Fe3  1  0.341  0.996  0.660  1.0
  Fe  Fe4  1  0.996  0.341  0.660  1.0
  Fe  Fe5  1  0.000  0.000  0.663  1.0
  Fe  Fe6  1  0.660  0.996  0.341  1.0
  Fe  Fe7  1  0.663  0.000  0.000  1.0
  Fe  Fe8  1  0.660  0.341  0.996  1.0
  Fe  Fe9  1  0.000  0.663  0.000  1.0
  Fe  Fe10  1  0.996  0.660  0.341  1.0
  Fe  Fe11  1  0.341  0.660  0.996  1.0
  Fe  Fe12  1  0.380  0.380  0.380  1.0
  Fe  Fe13  1  0.385  0.385  0.851  1.0
  Fe  Fe14  1  0.851  0.385  0.385  1.0
  Fe  Fe15  1  0.385  0.851  0.385  1.0
  Fe  Fe16  1  0.616  0.616  0.616  1.0
  Fe  Fe17  1  0.620  0.620  0.146  1.0
  Fe  Fe18  1  0.146  0.620  0.620  1.0
  Fe  Fe19  1  0.620  0.146  0.620  1.0
  Fe  Fe20  1  0.004  0.004  0.004  1.0
  Fe  Fe21  1  0.249  0.249  0.249  1.0
  Fe  Fe22  1  0.749  0.749  0.749  1.0
  B  B23  1  0.275  0.724  0.275  1.0
  B  B24  1  0.724  0.275  0.275  1.0
  B  B25  1  0.275  0.275  0.724  1.0
  C  C26  1  0.721  0.277  0.721  1.0
  C  C27  1  0.277  0.721  0.721  1.0
  C  C28  1  0.721  0.721  0.277  1.0
[/CIF]
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