The crystal structure described by Cr9FeB6 crystallizes in the tetragonal I4/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one Fe(1); two B(2,2); and three B(1,1) atoms. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to two B(2,2) and four equivalent B(1) atoms. Fe(1) is bonded in a distorted square co-planar geometry to eight equivalent Cr(1), two equivalent B(2), and four equivalent B(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Cr(2), six equivalent Cr(1), one Fe(1), and one B(1) atom. In the second B site, B(2) is bonded in a 10-coordinate geometry to one Cr(2), eight equivalent Cr(1), and one Fe(1) atom. In the third B site, B(2) is bonded in a 10-coordinate geometry to one Cr(2), eight equivalent Cr(1), and one Fe(1) atom. In the fourth B site, B(1) is bonded in a 9-coordinate geometry to one Cr(2), six equivalent Cr(1), one Fe(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr9FeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.300
_cell_length_b   6.300
_cell_length_c   6.300
_cell_angle_alpha   129.403
_cell_angle_beta   129.403
_cell_angle_gamma   74.363
_symmetry_Int_Tables_number   1
_cell_volume   145.505
_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
  Cr  Cr0  1  0.522  0.025  0.842  1.0
  Cr  Cr1  1  0.183  0.679  0.158  1.0
  Cr  Cr2  1  0.025  0.183  0.504  1.0
  Cr  Cr3  1  0.679  0.522  0.496  1.0
  Cr  Cr4  1  0.478  0.975  0.158  1.0
  Cr  Cr5  1  0.817  0.321  0.842  1.0
  Cr  Cr6  1  0.975  0.817  0.496  1.0
  Cr  Cr7  1  0.321  0.478  0.504  1.0
  Cr  Cr8  1  0.500  0.500  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  B  B10  1  0.884  0.376  0.261  1.0
  B  B11  1  0.116  0.624  0.739  1.0
  B  B12  1  0.376  0.116  0.492  1.0
  B  B13  1  0.624  0.884  0.508  1.0
  B  B14  1  0.251  0.251  0.000  1.0
  B  B15  1  0.749  0.749  0.000  1.0
[/CIF]
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The crystal structure described by Cr9FeB6 crystallizes in the tetragonal I4/m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one Fe(1); two B(2,2); and three B(1,1) atoms. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to two B(2,2) and four equivalent B(1) atoms. Fe(1) is bonded in a distorted square co-planar geometry to eight equivalent Cr(1), two equivalent B(2), and four equivalent B(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Cr(2), six equivalent Cr(1), one Fe(1), and one B(1) atom. In the second B site, B(2) is bonded in a 10-coordinate geometry to one Cr(2), eight equivalent Cr(1), and one Fe(1) atom. In the third B site, B(2) is bonded in a 10-coordinate geometry to one Cr(2), eight equivalent Cr(1), and one Fe(1) atom. In the fourth B site, B(1) is bonded in a 9-coordinate geometry to one Cr(2), six equivalent Cr(1), one Fe(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr9FeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.300
_cell_length_b   6.300
_cell_length_c   6.300
_cell_angle_alpha   129.403
_cell_angle_beta   129.403
_cell_angle_gamma   74.363
_symmetry_Int_Tables_number   1
_cell_volume   145.505
_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
  Cr  Cr0  1  0.522  0.025  0.842  1.0
  Cr  Cr1  1  0.183  0.679  0.158  1.0
  Cr  Cr2  1  0.025  0.183  0.504  1.0
  Cr  Cr3  1  0.679  0.522  0.496  1.0
  Cr  Cr4  1  0.478  0.975  0.158  1.0
  Cr  Cr5  1  0.817  0.321  0.842  1.0
  Cr  Cr6  1  0.975  0.817  0.496  1.0
  Cr  Cr7  1  0.321  0.478  0.504  1.0
  Cr  Cr8  1  0.500  0.500  0.000  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  B  B10  1  0.884  0.376  0.261  1.0
  B  B11  1  0.116  0.624  0.739  1.0
  B  B12  1  0.376  0.116  0.492  1.0
  B  B13  1  0.624  0.884  0.508  1.0
  B  B14  1  0.251  0.251  0.000  1.0
  B  B15  1  0.749  0.749  0.000  1.0
[/CIF]
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