The material structure described by Fe4N2Se3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent N(1) and one Se(1) atom. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one N(1), two equivalent Se(1), and three equivalent Se(2) atoms. N(1) is bonded in a see-saw-like geometry to one Fe(2) and three equivalent Fe(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted hexagonal planar geometry to two equivalent Fe(1) and four equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   3.295
_cell_length_c   8.747
_cell_angle_alpha   90.000
_cell_angle_beta   48.680
_cell_angle_gamma   75.118
_symmetry_Int_Tables_number   1
_cell_volume   130.465
_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
  Fe  Fe0  1  0.390  0.805  0.635  1.0
  Fe  Fe1  1  0.610  0.195  0.365  1.0
  Fe  Fe2  1  0.559  0.720  0.152  1.0
  Fe  Fe3  1  0.441  0.280  0.848  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.758  0.621  0.796  1.0
  Se  Se6  1  0.242  0.379  0.204  1.0
  N  N7  1  0.433  0.784  0.408  1.0
  N  N8  1  0.567  0.216  0.592  1.0
[/CIF]
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The material structure described by Fe4N2Se3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to three equivalent N(1) and one Se(1) atom. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one N(1), two equivalent Se(1), and three equivalent Se(2) atoms. N(1) is bonded in a see-saw-like geometry to one Fe(2) and three equivalent Fe(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted hexagonal planar geometry to two equivalent Fe(1) and four equivalent Fe(2) atoms. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to three equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_Fe4Se3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   3.295
_cell_length_c   8.747
_cell_angle_alpha   90.000
_cell_angle_beta   48.680
_cell_angle_gamma   75.118
_symmetry_Int_Tables_number   1
_cell_volume   130.465
_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
  Fe  Fe0  1  0.390  0.805  0.635  1.0
  Fe  Fe1  1  0.610  0.195  0.365  1.0
  Fe  Fe2  1  0.559  0.720  0.152  1.0
  Fe  Fe3  1  0.441  0.280  0.848  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.758  0.621  0.796  1.0
  Se  Se6  1  0.242  0.379  0.204  1.0
  N  N7  1  0.433  0.784  0.408  1.0
  N  N8  1  0.567  0.216  0.592  1.0
[/CIF]
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