The compound described by MnFe5N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Fe(2)N4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent 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 Mn(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mn(1), one Fe(2), and four equivalent Fe(1) atoms. In the second N site, N(2) is bonded to one Mn(1), one Fe(2), and four equivalent Fe(1) atoms to form a mixture of corner and edge-sharing NMnFe5 octahedra. The corner-sharing octahedral tilt angles range from 60-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.627
_cell_length_b   5.898
_cell_length_c   4.616
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.423
_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
  Mn  Mn0  1  0.750  0.250  0.771  1.0
  Mn  Mn1  1  0.250  0.750  0.229  1.0
  Fe  Fe2  1  0.555  0.482  0.251  1.0
  Fe  Fe3  1  0.945  0.482  0.251  1.0
  Fe  Fe4  1  0.555  0.018  0.251  1.0
  Fe  Fe5  1  0.945  0.018  0.251  1.0
  Fe  Fe6  1  0.445  0.518  0.749  1.0
  Fe  Fe7  1  0.055  0.518  0.749  1.0
  Fe  Fe8  1  0.445  0.982  0.749  1.0
  Fe  Fe9  1  0.055  0.982  0.749  1.0
  Fe  Fe10  1  0.750  0.750  0.672  1.0
  Fe  Fe11  1  0.250  0.250  0.328  1.0
  N  N12  1  0.750  0.974  0.967  1.0
  N  N13  1  0.750  0.526  0.967  1.0
  N  N14  1  0.250  0.026  0.033  1.0
  N  N15  1  0.250  0.474  0.033  1.0
  N  N16  1  0.499  0.750  0.466  1.0
  N  N17  1  0.001  0.750  0.466  1.0
  N  N18  1  0.501  0.250  0.534  1.0
  N  N19  1  0.999  0.250  0.534  1.0
[/CIF]
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The compound described by MnFe5N4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Fe(2)N4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to two equivalent 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 Mn(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mn(1), one Fe(2), and four equivalent Fe(1) atoms. In the second N site, N(2) is bonded to one Mn(1), one Fe(2), and four equivalent Fe(1) atoms to form a mixture of corner and edge-sharing NMnFe5 octahedra. The corner-sharing octahedral tilt angles range from 60-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnFe5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.627
_cell_length_b   5.898
_cell_length_c   4.616
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.423
_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
  Mn  Mn0  1  0.750  0.250  0.771  1.0
  Mn  Mn1  1  0.250  0.750  0.229  1.0
  Fe  Fe2  1  0.555  0.482  0.251  1.0
  Fe  Fe3  1  0.945  0.482  0.251  1.0
  Fe  Fe4  1  0.555  0.018  0.251  1.0
  Fe  Fe5  1  0.945  0.018  0.251  1.0
  Fe  Fe6  1  0.445  0.518  0.749  1.0
  Fe  Fe7  1  0.055  0.518  0.749  1.0
  Fe  Fe8  1  0.445  0.982  0.749  1.0
  Fe  Fe9  1  0.055  0.982  0.749  1.0
  Fe  Fe10  1  0.750  0.750  0.672  1.0
  Fe  Fe11  1  0.250  0.250  0.328  1.0
  N  N12  1  0.750  0.974  0.967  1.0
  N  N13  1  0.750  0.526  0.967  1.0
  N  N14  1  0.250  0.026  0.033  1.0
  N  N15  1  0.250  0.474  0.033  1.0
  N  N16  1  0.499  0.750  0.466  1.0
  N  N17  1  0.001  0.750  0.466  1.0
  N  N18  1  0.501  0.250  0.534  1.0
  N  N19  1  0.999  0.250  0.534  1.0
[/CIF]
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