The compound described by Y2Fe3N4 crystallizes in the monoclinic C2/c space group. Y(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent N(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to three equivalent Y(1), one Fe(2), and two equivalent Fe(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to three equivalent Y(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Y2Fe3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   7.385
_cell_length_c   6.445
_cell_angle_alpha   90.000
_cell_angle_beta   76.741
_cell_angle_gamma   127.411
_symmetry_Int_Tables_number   1
_cell_volume   219.972
_cell_formula_units_Z   2
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  0.604  0.197  0.727  1.0
  Y  Y1  1  0.396  0.593  0.773  1.0
  Y  Y2  1  0.396  0.803  0.273  1.0
  Y  Y3  1  0.604  0.407  0.227  1.0
  Fe  Fe4  1  0.066  0.909  0.074  1.0
  Fe  Fe5  1  0.934  0.842  0.426  1.0
  Fe  Fe6  1  0.934  0.091  0.926  1.0
  Fe  Fe7  1  0.066  0.158  0.574  1.0
  Fe  Fe8  1  0.000  0.748  0.750  1.0
  Fe  Fe9  1  0.000  0.252  0.250  1.0
  N  N10  1  0.269  0.042  0.511  1.0
  N  N11  1  0.731  0.773  0.989  1.0
  N  N12  1  0.731  0.958  0.489  1.0
  N  N13  1  0.269  0.227  0.011  1.0
  N  N14  1  0.781  0.223  0.058  1.0
  N  N15  1  0.219  0.442  0.442  1.0
  N  N16  1  0.219  0.777  0.942  1.0
  N  N17  1  0.781  0.558  0.558  1.0
[/CIF]
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The compound described by Y2Fe3N4 crystallizes in the monoclinic C2/c space group. Y(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent N(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent N(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to three equivalent Y(1), one Fe(2), and two equivalent Fe(1) atoms. In the second N site, N(2) is bonded in a 5-coordinate geometry to three equivalent Y(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_Y2Fe3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   7.385
_cell_length_c   6.445
_cell_angle_alpha   90.000
_cell_angle_beta   76.741
_cell_angle_gamma   127.411
_symmetry_Int_Tables_number   1
_cell_volume   219.972
_cell_formula_units_Z   2
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  0.604  0.197  0.727  1.0
  Y  Y1  1  0.396  0.593  0.773  1.0
  Y  Y2  1  0.396  0.803  0.273  1.0
  Y  Y3  1  0.604  0.407  0.227  1.0
  Fe  Fe4  1  0.066  0.909  0.074  1.0
  Fe  Fe5  1  0.934  0.842  0.426  1.0
  Fe  Fe6  1  0.934  0.091  0.926  1.0
  Fe  Fe7  1  0.066  0.158  0.574  1.0
  Fe  Fe8  1  0.000  0.748  0.750  1.0
  Fe  Fe9  1  0.000  0.252  0.250  1.0
  N  N10  1  0.269  0.042  0.511  1.0
  N  N11  1  0.731  0.773  0.989  1.0
  N  N12  1  0.731  0.958  0.489  1.0
  N  N13  1  0.269  0.227  0.011  1.0
  N  N14  1  0.781  0.223  0.058  1.0
  N  N15  1  0.219  0.442  0.442  1.0
  N  N16  1  0.219  0.777  0.942  1.0
  N  N17  1  0.781  0.558  0.558  1.0
[/CIF]
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