The material structure described by FeZn3N3 crystallizes in the monoclinic P2_1/m space group. Fe(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to one N(3) and two equivalent N(2) atoms. In the third Zn site, Zn(3) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Zn(3), and two equivalent Zn(1) atoms to form corner-sharing NZn3Fe tetrahedra. In the second N site, N(2) is bonded to one Fe(1), one Zn(1), and two equivalent Zn(2) atoms to form corner-sharing NZn3Fe tetrahedra. In the third N site, N(3) is bonded to one Fe(1), one Zn(2), and two equivalent Zn(3) atoms to form corner-sharing NZn3Fe tetrahedra. is represented by the CIF file [CIF]
data_Zn3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.243
_cell_length_b   8.292
_cell_length_c   3.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.741
_symmetry_Int_Tables_number   1
_cell_volume   204.638
_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
  Zn  Zn0  1  0.907  0.640  0.250  1.0
  Zn  Zn1  1  0.732  0.090  0.250  1.0
  Zn  Zn2  1  0.362  0.270  0.250  1.0
  Zn  Zn3  1  0.093  0.360  0.750  1.0
  Zn  Zn4  1  0.268  0.910  0.750  1.0
  Zn  Zn5  1  0.638  0.730  0.750  1.0
  Fe  Fe6  1  0.669  0.333  0.750  1.0
  Fe  Fe7  1  0.331  0.667  0.250  1.0
  N  N8  1  0.771  0.589  0.750  1.0
  N  N9  1  0.818  0.224  0.750  1.0
  N  N10  1  0.412  0.184  0.750  1.0
  N  N11  1  0.229  0.411  0.250  1.0
  N  N12  1  0.182  0.776  0.250  1.0
  N  N13  1  0.588  0.816  0.250  1.0
[/CIF]
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The material structure described by FeZn3N3 crystallizes in the monoclinic P2_1/m space group. Fe(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(1) atoms. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to one N(3) and two equivalent N(2) atoms. In the third Zn site, Zn(3) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Zn(3), and two equivalent Zn(1) atoms to form corner-sharing NZn3Fe tetrahedra. In the second N site, N(2) is bonded to one Fe(1), one Zn(1), and two equivalent Zn(2) atoms to form corner-sharing NZn3Fe tetrahedra. In the third N site, N(3) is bonded to one Fe(1), one Zn(2), and two equivalent Zn(3) atoms to form corner-sharing NZn3Fe tetrahedra. is represented by the CIF file [CIF]
data_Zn3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.243
_cell_length_b   8.292
_cell_length_c   3.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.741
_symmetry_Int_Tables_number   1
_cell_volume   204.638
_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
  Zn  Zn0  1  0.907  0.640  0.250  1.0
  Zn  Zn1  1  0.732  0.090  0.250  1.0
  Zn  Zn2  1  0.362  0.270  0.250  1.0
  Zn  Zn3  1  0.093  0.360  0.750  1.0
  Zn  Zn4  1  0.268  0.910  0.750  1.0
  Zn  Zn5  1  0.638  0.730  0.750  1.0
  Fe  Fe6  1  0.669  0.333  0.750  1.0
  Fe  Fe7  1  0.331  0.667  0.250  1.0
  N  N8  1  0.771  0.589  0.750  1.0
  N  N9  1  0.818  0.224  0.750  1.0
  N  N10  1  0.412  0.184  0.750  1.0
  N  N11  1  0.229  0.411  0.250  1.0
  N  N12  1  0.182  0.776  0.250  1.0
  N  N13  1  0.588  0.816  0.250  1.0
[/CIF]
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