The crystal structure described by Zr(FeN)4 crystallizes in the triclinic P-1 space group. Zr(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Fe site, Fe(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted edge-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form distorted NZrFe5 octahedra that share corners with two equivalent N(3)ZrFe5 octahedra, corners with two equivalent N(4)ZrFe4 trigonal bipyramids, corners with two equivalent N(2)ZrFe3 trigonal pyramids, edges with two equivalent N(1)ZrFe5 octahedra, edges with two equivalent N(3)ZrFe5 octahedra, and edges with three equivalent N(4)ZrFe4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-19°. In the second N site, N(2) is bonded to one Zr(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted NZrFe3 trigonal pyramids that share corners with two equivalent N(1)ZrFe5 octahedra, corners with six equivalent N(3)ZrFe5 octahedra, corners with two equivalent N(4)ZrFe4 trigonal bipyramids, and  an edgeedge with one N(2)ZrFe3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-82°. In the third N site, N(3) is bonded to one Zr(1), one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form NZrFe5 octahedra that share corners with two equivalent N(1)ZrFe5 octahedra,  a cornercorner with one N(4)ZrFe4 trigonal bipyramid, corners with six equivalent N(2)ZrFe3 trigonal pyramids,  an edgeedge with one N(3)ZrFe5 octahedra, edges with two equivalent N(1)ZrFe5 octahedra, and edges with two equivalent N(4)ZrFe4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-19°. In the fourth N site, N(4) is bonded to one Zr(1), one Fe(1), one Fe(3), and two equivalent Fe(4) atoms to form NZrFe4 trigonal bipyramids that share  a cornercorner with one N(3)ZrFe5 octahedra, corners with two equivalent N(1)ZrFe5 octahedra, corners with two equivalent N(2)ZrFe3 trigonal pyramids, edges with two equivalent N(3)ZrFe5 octahedra, edges with three equivalent N(1)ZrFe5 octahedra, and  an edgeedge with one N(4)ZrFe4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-94°. is represented by the CIF card [CIF]
data_Zr(FeN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.475
_cell_length_c   7.796
_cell_angle_alpha   66.425
_cell_angle_beta   76.820
_cell_angle_gamma   60.795
_symmetry_Int_Tables_number   1
_cell_volume   184.323
_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
  Zr  Zr0  1  0.750  0.829  0.814  1.0
  Zr  Zr1  1  0.250  0.171  0.186  1.0
  Fe  Fe2  1  0.679  0.578  0.235  1.0
  Fe  Fe3  1  0.321  0.422  0.765  1.0
  Fe  Fe4  1  0.772  0.227  0.002  1.0
  Fe  Fe5  1  0.228  0.773  0.998  1.0
  Fe  Fe6  1  0.768  0.506  0.587  1.0
  Fe  Fe7  1  0.232  0.494  0.413  1.0
  Fe  Fe8  1  0.276  0.960  0.601  1.0
  Fe  Fe9  1  0.724  0.040  0.399  1.0
  N  N10  1  0.006  0.695  0.582  1.0
  N  N11  1  0.994  0.305  0.418  1.0
  N  N12  1  0.850  0.817  0.068  1.0
  N  N13  1  0.150  0.183  0.932  1.0
  N  N14  1  0.516  0.593  0.807  1.0
  N  N15  1  0.484  0.407  0.193  1.0
  N  N16  1  0.534  0.813  0.396  1.0
  N  N17  1  0.466  0.187  0.604  1.0
[/CIF]
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The crystal structure described by Zr(FeN)4 crystallizes in the triclinic P-1 space group. Zr(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. In the second Fe site, Fe(2) is bonded to two equivalent N(2) and two equivalent N(3) atoms to form distorted edge-sharing FeN4 tetrahedra. In the third Fe site, Fe(3) is bonded in a distorted rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(1) atoms. In the fourth Fe site, Fe(4) is bonded in a 4-coordinate geometry to one N(3), two equivalent N(1), and two equivalent N(4) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Zr(1), one Fe(1), two equivalent Fe(3), and two equivalent Fe(4) atoms to form distorted NZrFe5 octahedra that share corners with two equivalent N(3)ZrFe5 octahedra, corners with two equivalent N(4)ZrFe4 trigonal bipyramids, corners with two equivalent N(2)ZrFe3 trigonal pyramids, edges with two equivalent N(1)ZrFe5 octahedra, edges with two equivalent N(3)ZrFe5 octahedra, and edges with three equivalent N(4)ZrFe4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-19°. In the second N site, N(2) is bonded to one Zr(1), one Fe(1), and two equivalent Fe(2) atoms to form distorted NZrFe3 trigonal pyramids that share corners with two equivalent N(1)ZrFe5 octahedra, corners with six equivalent N(3)ZrFe5 octahedra, corners with two equivalent N(4)ZrFe4 trigonal bipyramids, and  an edgeedge with one N(2)ZrFe3 trigonal pyramid. The corner-sharing octahedral tilt angles range from 47-82°. In the third N site, N(3) is bonded to one Zr(1), one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(2) atoms to form NZrFe5 octahedra that share corners with two equivalent N(1)ZrFe5 octahedra,  a cornercorner with one N(4)ZrFe4 trigonal bipyramid, corners with six equivalent N(2)ZrFe3 trigonal pyramids,  an edgeedge with one N(3)ZrFe5 octahedra, edges with two equivalent N(1)ZrFe5 octahedra, and edges with two equivalent N(4)ZrFe4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 8-19°. In the fourth N site, N(4) is bonded to one Zr(1), one Fe(1), one Fe(3), and two equivalent Fe(4) atoms to form NZrFe4 trigonal bipyramids that share  a cornercorner with one N(3)ZrFe5 octahedra, corners with two equivalent N(1)ZrFe5 octahedra, corners with two equivalent N(2)ZrFe3 trigonal pyramids, edges with two equivalent N(3)ZrFe5 octahedra, edges with three equivalent N(1)ZrFe5 octahedra, and  an edgeedge with one N(4)ZrFe4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 4-94°. is represented by the CIF card [CIF]
data_Zr(FeN)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.475
_cell_length_c   7.796
_cell_angle_alpha   66.425
_cell_angle_beta   76.820
_cell_angle_gamma   60.795
_symmetry_Int_Tables_number   1
_cell_volume   184.323
_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
  Zr  Zr0  1  0.750  0.829  0.814  1.0
  Zr  Zr1  1  0.250  0.171  0.186  1.0
  Fe  Fe2  1  0.679  0.578  0.235  1.0
  Fe  Fe3  1  0.321  0.422  0.765  1.0
  Fe  Fe4  1  0.772  0.227  0.002  1.0
  Fe  Fe5  1  0.228  0.773  0.998  1.0
  Fe  Fe6  1  0.768  0.506  0.587  1.0
  Fe  Fe7  1  0.232  0.494  0.413  1.0
  Fe  Fe8  1  0.276  0.960  0.601  1.0
  Fe  Fe9  1  0.724  0.040  0.399  1.0
  N  N10  1  0.006  0.695  0.582  1.0
  N  N11  1  0.994  0.305  0.418  1.0
  N  N12  1  0.850  0.817  0.068  1.0
  N  N13  1  0.150  0.183  0.932  1.0
  N  N14  1  0.516  0.593  0.807  1.0
  N  N15  1  0.484  0.407  0.193  1.0
  N  N16  1  0.534  0.813  0.396  1.0
  N  N17  1  0.466  0.187  0.604  1.0
[/CIF]
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