The material described by Y(Mn2Fe)4 crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded in a 20-coordinate geometry to four equivalent Mn(1), eight equivalent Mn(2), and eight equivalent Fe(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 14-coordinate geometry to one Y(1), four equivalent Mn(2), five equivalent Mn(1), and four equivalent Fe(1) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent Y(1), four equivalent Mn(1), and four equivalent Fe(1) atoms. Fe(1) is bonded to two equivalent Y(1), four equivalent Mn(1), four equivalent Mn(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Mn8Fe2 cuboctahedra. is represented by the CIF file [CIF]
data_Y(Mn2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.366
_cell_length_b   6.366
_cell_length_c   6.366
_cell_angle_alpha   97.868
_cell_angle_beta   97.868
_cell_angle_gamma   136.571
_symmetry_Int_Tables_number   1
_cell_volume   164.745
_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
  Mn  Mn1  1  0.000  0.358  0.358  1.0
  Mn  Mn2  1  0.000  0.642  0.642  1.0
  Mn  Mn3  1  0.642  0.000  0.642  1.0
  Mn  Mn4  1  0.358  0.000  0.358  1.0
  Mn  Mn5  1  0.500  0.268  0.768  1.0
  Mn  Mn6  1  0.500  0.732  0.232  1.0
  Mn  Mn7  1  0.732  0.500  0.232  1.0
  Mn  Mn8  1  0.268  0.500  0.768  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  Fe  Fe10  1  1.000  1.000  0.500  1.0
  Fe  Fe11  1  0.500  0.000  0.000  1.0
  Fe  Fe12  1  0.000  0.500  0.000  1.0
[/CIF]
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The material described by Y(Mn2Fe)4 crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded in a 20-coordinate geometry to four equivalent Mn(1), eight equivalent Mn(2), and eight equivalent Fe(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 14-coordinate geometry to one Y(1), four equivalent Mn(2), five equivalent Mn(1), and four equivalent Fe(1) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent Y(1), four equivalent Mn(1), and four equivalent Fe(1) atoms. Fe(1) is bonded to two equivalent Y(1), four equivalent Mn(1), four equivalent Mn(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Mn8Fe2 cuboctahedra. is represented by the CIF file [CIF]
data_Y(Mn2Fe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.366
_cell_length_b   6.366
_cell_length_c   6.366
_cell_angle_alpha   97.868
_cell_angle_beta   97.868
_cell_angle_gamma   136.571
_symmetry_Int_Tables_number   1
_cell_volume   164.745
_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
  Mn  Mn1  1  0.000  0.358  0.358  1.0
  Mn  Mn2  1  0.000  0.642  0.642  1.0
  Mn  Mn3  1  0.642  0.000  0.642  1.0
  Mn  Mn4  1  0.358  0.000  0.358  1.0
  Mn  Mn5  1  0.500  0.268  0.768  1.0
  Mn  Mn6  1  0.500  0.732  0.232  1.0
  Mn  Mn7  1  0.732  0.500  0.232  1.0
  Mn  Mn8  1  0.268  0.500  0.768  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  Fe  Fe10  1  1.000  1.000  0.500  1.0
  Fe  Fe11  1  0.500  0.000  0.000  1.0
  Fe  Fe12  1  0.000  0.500  0.000  1.0
[/CIF]
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