The material structure described by Y(CrFe2)4 crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded in a 20-coordinate geometry to four equivalent Cr(1), eight equivalent Fe(1), and eight equivalent Fe(2) atoms. Cr(1) is bonded in a 14-coordinate geometry to one Y(1), five equivalent Cr(1), four equivalent Fe(1), and four equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Y(1), four equivalent Cr(1), two equivalent Fe(1), and four equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Y(1), four equivalent Cr(1), two equivalent Fe(2), and four equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing FeY2Cr4Fe6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y(CrFe2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.713
_cell_length_b   6.341
_cell_length_c   6.341
_cell_angle_alpha   82.060
_cell_angle_beta   68.182
_cell_angle_gamma   68.182
_symmetry_Int_Tables_number   1
_cell_volume   163.342
_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
  Y  Y0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.000  0.368  0.632  1.0
  Cr  Cr2  1  0.000  0.632  0.368  1.0
  Cr  Cr3  1  0.632  0.368  0.368  1.0
  Cr  Cr4  1  0.368  0.632  0.632  1.0
  Fe  Fe5  1  0.727  0.773  0.773  1.0
  Fe  Fe6  1  0.273  0.227  0.227  1.0
  Fe  Fe7  1  0.500  0.227  0.773  1.0
  Fe  Fe8  1  0.500  0.773  0.227  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.500  0.000  0.500  1.0
  Fe  Fe11  1  0.500  0.500  0.000  1.0
  Fe  Fe12  1  0.000  0.500  0.000  1.0
[/CIF]
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The material structure described by Y(CrFe2)4 crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded in a 20-coordinate geometry to four equivalent Cr(1), eight equivalent Fe(1), and eight equivalent Fe(2) atoms. Cr(1) is bonded in a 14-coordinate geometry to one Y(1), five equivalent Cr(1), four equivalent Fe(1), and four equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 12-coordinate geometry to two equivalent Y(1), four equivalent Cr(1), two equivalent Fe(1), and four equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to two equivalent Y(1), four equivalent Cr(1), two equivalent Fe(2), and four equivalent Fe(1) atoms to form a mixture of edge, face, and corner-sharing FeY2Cr4Fe6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y(CrFe2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.713
_cell_length_b   6.341
_cell_length_c   6.341
_cell_angle_alpha   82.060
_cell_angle_beta   68.182
_cell_angle_gamma   68.182
_symmetry_Int_Tables_number   1
_cell_volume   163.342
_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
  Y  Y0  1  0.000  0.000  0.000  1.0
  Cr  Cr1  1  0.000  0.368  0.632  1.0
  Cr  Cr2  1  0.000  0.632  0.368  1.0
  Cr  Cr3  1  0.632  0.368  0.368  1.0
  Cr  Cr4  1  0.368  0.632  0.632  1.0
  Fe  Fe5  1  0.727  0.773  0.773  1.0
  Fe  Fe6  1  0.273  0.227  0.227  1.0
  Fe  Fe7  1  0.500  0.227  0.773  1.0
  Fe  Fe8  1  0.500  0.773  0.227  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.500  0.000  0.500  1.0
  Fe  Fe11  1  0.500  0.500  0.000  1.0
  Fe  Fe12  1  0.000  0.500  0.000  1.0
[/CIF]
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