The compound described by Fe23Zr6 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded in a body-centered cubic geometry to eight equivalent Fe(3) atoms. In the second Fe site, Fe(1) is bonded in a distorted q6 geometry to three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Fe(3) atoms. In the third Fe site, Fe(2) is bonded to four equivalent Zr(1), four equivalent Fe(1), and four equivalent Fe(3) atoms to form a mixture of face and corner-sharing FeZr4Fe8 cuboctahedra. In the fourth Fe site, Fe(3) is bonded in a 13-coordinate geometry to three equivalent Zr(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Fe23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   8.301
_cell_length_c   8.302
_cell_angle_alpha   60.002
_cell_angle_beta   59.997
_cell_angle_gamma   60.006
_symmetry_Int_Tables_number   1
_cell_volume   404.499
_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
  Zr  Zr0  1  0.795  0.205  0.205  1.0
  Zr  Zr1  1  0.795  0.795  0.205  1.0
  Zr  Zr2  1  0.795  0.205  0.795  1.0
  Zr  Zr3  1  0.205  0.205  0.795  1.0
  Zr  Zr4  1  0.205  0.795  0.205  1.0
  Zr  Zr5  1  0.205  0.795  0.795  1.0
  Fe  Fe6  1  0.827  0.520  0.827  1.0
  Fe  Fe7  1  0.173  0.480  0.173  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.378  0.379  0.378  1.0
  Fe  Fe10  1  0.173  0.173  0.480  1.0
  Fe  Fe11  1  0.135  0.622  0.622  1.0
  Fe  Fe12  1  0.500  0.000  0.000  1.0
  Fe  Fe13  1  0.827  0.827  0.827  1.0
  Fe  Fe14  1  0.520  0.827  0.827  1.0
  Fe  Fe15  1  0.622  0.135  0.622  1.0
  Fe  Fe16  1  0.500  0.500  0.500  1.0
  Fe  Fe17  1  0.480  0.173  0.173  1.0
  Fe  Fe18  1  0.865  0.378  0.378  1.0
  Fe  Fe19  1  0.173  0.173  0.173  1.0
  Fe  Fe20  1  0.500  0.000  0.500  1.0
  Fe  Fe21  1  0.000  0.000  0.500  1.0
  Fe  Fe22  1  0.622  0.622  0.135  1.0
  Fe  Fe23  1  0.827  0.827  0.520  1.0
  Fe  Fe24  1  0.622  0.621  0.622  1.0
  Fe  Fe25  1  0.378  0.865  0.378  1.0
  Fe  Fe26  1  0.500  0.500  0.000  1.0
  Fe  Fe27  1  0.378  0.378  0.865  1.0
  Fe  Fe28  1  0.000  0.500  0.500  1.0
[/CIF]
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The compound described by Fe23Zr6 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded in a body-centered cubic geometry to eight equivalent Fe(3) atoms. In the second Fe site, Fe(1) is bonded in a distorted q6 geometry to three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Fe(3) atoms. In the third Fe site, Fe(2) is bonded to four equivalent Zr(1), four equivalent Fe(1), and four equivalent Fe(3) atoms to form a mixture of face and corner-sharing FeZr4Fe8 cuboctahedra. In the fourth Fe site, Fe(3) is bonded in a 13-coordinate geometry to three equivalent Zr(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Fe(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr6Fe23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.301
_cell_length_b   8.301
_cell_length_c   8.302
_cell_angle_alpha   60.002
_cell_angle_beta   59.997
_cell_angle_gamma   60.006
_symmetry_Int_Tables_number   1
_cell_volume   404.499
_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
  Zr  Zr0  1  0.795  0.205  0.205  1.0
  Zr  Zr1  1  0.795  0.795  0.205  1.0
  Zr  Zr2  1  0.795  0.205  0.795  1.0
  Zr  Zr3  1  0.205  0.205  0.795  1.0
  Zr  Zr4  1  0.205  0.795  0.205  1.0
  Zr  Zr5  1  0.205  0.795  0.795  1.0
  Fe  Fe6  1  0.827  0.520  0.827  1.0
  Fe  Fe7  1  0.173  0.480  0.173  1.0
  Fe  Fe8  1  0.000  0.500  0.000  1.0
  Fe  Fe9  1  0.378  0.379  0.378  1.0
  Fe  Fe10  1  0.173  0.173  0.480  1.0
  Fe  Fe11  1  0.135  0.622  0.622  1.0
  Fe  Fe12  1  0.500  0.000  0.000  1.0
  Fe  Fe13  1  0.827  0.827  0.827  1.0
  Fe  Fe14  1  0.520  0.827  0.827  1.0
  Fe  Fe15  1  0.622  0.135  0.622  1.0
  Fe  Fe16  1  0.500  0.500  0.500  1.0
  Fe  Fe17  1  0.480  0.173  0.173  1.0
  Fe  Fe18  1  0.865  0.378  0.378  1.0
  Fe  Fe19  1  0.173  0.173  0.173  1.0
  Fe  Fe20  1  0.500  0.000  0.500  1.0
  Fe  Fe21  1  0.000  0.000  0.500  1.0
  Fe  Fe22  1  0.622  0.622  0.135  1.0
  Fe  Fe23  1  0.827  0.827  0.520  1.0
  Fe  Fe24  1  0.622  0.621  0.622  1.0
  Fe  Fe25  1  0.378  0.865  0.378  1.0
  Fe  Fe26  1  0.500  0.500  0.000  1.0
  Fe  Fe27  1  0.378  0.378  0.865  1.0
  Fe  Fe28  1  0.000  0.500  0.500  1.0
[/CIF]
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