The material described by Fe5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Fe site, Fe(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Ni(1)N4 tetrahedra. Ni(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted NiN4 tetrahedra that share corners with four equivalent Fe(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(2), two equivalent Fe(1), and one Ni(1) atom to form distorted NFe3Ni tetrahedra that share corners with eight equivalent N(2)Fe5Ni octahedra and corners with two equivalent N(1)Fe3Ni tetrahedra. The corner-sharing octahedral tilt angles range from 44-73°. In the second N site, N(2) is bonded to one Fe(2), four equivalent Fe(1), and one Ni(1) atom to form NFe5Ni octahedra that share corners with two equivalent N(2)Fe5Ni octahedra, corners with eight equivalent N(1)Fe3Ni tetrahedra, and edges with two equivalent N(2)Fe5Ni octahedra. The corner-sharing octahedral tilt angles range from 59-66°. is represented by the CIF card [CIF]
data_Fe5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.040
_cell_length_b   5.684
_cell_length_c   4.657
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.374
_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
  Fe  Fe0  1  0.559  0.488  0.252  1.0
  Fe  Fe1  1  0.941  0.488  0.252  1.0
  Fe  Fe2  1  0.559  0.012  0.252  1.0
  Fe  Fe3  1  0.941  0.012  0.252  1.0
  Fe  Fe4  1  0.441  0.512  0.748  1.0
  Fe  Fe5  1  0.059  0.512  0.748  1.0
  Fe  Fe6  1  0.441  0.988  0.748  1.0
  Fe  Fe7  1  0.059  0.988  0.748  1.0
  Fe  Fe8  1  0.750  0.750  0.712  1.0
  Fe  Fe9  1  0.250  0.250  0.288  1.0
  Ni  Ni10  1  0.750  0.250  0.748  1.0
  Ni  Ni11  1  0.250  0.750  0.252  1.0
  N  N12  1  0.750  0.983  0.993  1.0
  N  N13  1  0.750  0.517  0.993  1.0
  N  N14  1  0.250  0.017  0.007  1.0
  N  N15  1  0.250  0.483  0.007  1.0
  N  N16  1  0.524  0.750  0.488  1.0
  N  N17  1  0.976  0.750  0.488  1.0
  N  N18  1  0.476  0.250  0.512  1.0
  N  N19  1  0.024  0.250  0.512  1.0
[/CIF]
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The material described by Fe5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Fe site, Fe(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form FeN4 tetrahedra that share corners with four equivalent Ni(1)N4 tetrahedra. Ni(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted NiN4 tetrahedra that share corners with four equivalent Fe(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Fe(2), two equivalent Fe(1), and one Ni(1) atom to form distorted NFe3Ni tetrahedra that share corners with eight equivalent N(2)Fe5Ni octahedra and corners with two equivalent N(1)Fe3Ni tetrahedra. The corner-sharing octahedral tilt angles range from 44-73°. In the second N site, N(2) is bonded to one Fe(2), four equivalent Fe(1), and one Ni(1) atom to form NFe5Ni octahedra that share corners with two equivalent N(2)Fe5Ni octahedra, corners with eight equivalent N(1)Fe3Ni tetrahedra, and edges with two equivalent N(2)Fe5Ni octahedra. The corner-sharing octahedral tilt angles range from 59-66°. is represented by the CIF card [CIF]
data_Fe5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.040
_cell_length_b   5.684
_cell_length_c   4.657
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.374
_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
  Fe  Fe0  1  0.559  0.488  0.252  1.0
  Fe  Fe1  1  0.941  0.488  0.252  1.0
  Fe  Fe2  1  0.559  0.012  0.252  1.0
  Fe  Fe3  1  0.941  0.012  0.252  1.0
  Fe  Fe4  1  0.441  0.512  0.748  1.0
  Fe  Fe5  1  0.059  0.512  0.748  1.0
  Fe  Fe6  1  0.441  0.988  0.748  1.0
  Fe  Fe7  1  0.059  0.988  0.748  1.0
  Fe  Fe8  1  0.750  0.750  0.712  1.0
  Fe  Fe9  1  0.250  0.250  0.288  1.0
  Ni  Ni10  1  0.750  0.250  0.748  1.0
  Ni  Ni11  1  0.250  0.750  0.252  1.0
  N  N12  1  0.750  0.983  0.993  1.0
  N  N13  1  0.750  0.517  0.993  1.0
  N  N14  1  0.250  0.017  0.007  1.0
  N  N15  1  0.250  0.483  0.007  1.0
  N  N16  1  0.524  0.750  0.488  1.0
  N  N17  1  0.976  0.750  0.488  1.0
  N  N18  1  0.476  0.250  0.512  1.0
  N  N19  1  0.024  0.250  0.512  1.0
[/CIF]
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