The structure described by Mn(Fe5N4)2 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(4) atoms. In the third Fe site, Fe(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing FeN5 square pyramids. In the fourth Fe site, Fe(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing FeN5 square pyramids. In the fifth Fe site, Fe(5) is bonded in a distorted square co-planar geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms to form distorted NFe5 trigonal bipyramids that share  a cornercorner with one N(3)MnFe5 octahedra, corners with two equivalent N(4)MnFe5 octahedra, corners with two equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids, edges with two equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(4)MnFe5 octahedra. The corner-sharing octahedral tilt angles range from 14-80°. In the second N site, N(2) is bonded to one Fe(1), one Fe(5), and three equivalent Fe(3) atoms to form distorted NFe5 square pyramids that share corners with three equivalent N(4)MnFe5 octahedra, corners with two equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids, edges with three equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(2)Fe5 square pyramids. The corner-sharing octahedral tilt angles range from 3-83°. In the third N site, N(3) is bonded to one Mn(1), one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(5) atoms to form NMnFe5 octahedra that share  a cornercorner with one N(4)MnFe5 octahedra, corners with three equivalent N(3)MnFe5 octahedra,  a cornercorner with one N(1)Fe5 trigonal bipyramid, edges with two equivalent N(4)MnFe5 octahedra, edges with three equivalent N(2)Fe5 square pyramids, and edges with two equivalent N(1)Fe5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-19°. In the fourth N site, N(4) is bonded to one Mn(1), one Fe(3), two equivalent Fe(2), and two equivalent Fe(4) atoms to form NMnFe5 octahedra that share  a cornercorner with one N(3)MnFe5 octahedra, corners with three equivalent N(4)MnFe5 octahedra, corners with three equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids,  an edgeedge with one N(4)MnFe5 octahedra, edges with two equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(1)Fe5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-26°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn(Fe5N4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.837
_cell_length_b   3.822
_cell_length_c   6.269
_cell_angle_alpha   90.000
_cell_angle_beta   72.295
_cell_angle_gamma   75.884
_symmetry_Int_Tables_number   1
_cell_volume   172.931
_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
  Mn  Mn0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.466  0.767  0.845  1.0
  Fe  Fe2  1  0.534  0.233  0.155  1.0
  Fe  Fe3  1  0.022  0.989  0.780  1.0
  Fe  Fe4  1  0.978  0.011  0.220  1.0
  Fe  Fe5  1  0.653  0.673  0.417  1.0
  Fe  Fe6  1  0.347  0.327  0.583  1.0
  Fe  Fe7  1  0.804  0.598  0.975  1.0
  Fe  Fe8  1  0.196  0.402  0.025  1.0
  Fe  Fe9  1  0.713  0.143  0.654  1.0
  Fe  Fe10  1  0.287  0.857  0.346  1.0
  N  N11  1  0.231  0.885  0.055  1.0
  N  N12  1  0.769  0.115  0.945  1.0
  N  N13  1  0.389  0.805  0.592  1.0
  N  N14  1  0.611  0.195  0.408  1.0
  N  N15  1  0.730  0.635  0.694  1.0
  N  N16  1  0.270  0.365  0.306  1.0
  N  N17  1  0.080  0.460  0.779  1.0
  N  N18  1  0.920  0.540  0.221  1.0
[/CIF]
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The structure described by Mn(Fe5N4)2 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(4) atoms. In the third Fe site, Fe(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing FeN5 square pyramids. In the fourth Fe site, Fe(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing FeN5 square pyramids. In the fifth Fe site, Fe(5) is bonded in a distorted square co-planar geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms to form distorted NFe5 trigonal bipyramids that share  a cornercorner with one N(3)MnFe5 octahedra, corners with two equivalent N(4)MnFe5 octahedra, corners with two equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids, edges with two equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(4)MnFe5 octahedra. The corner-sharing octahedral tilt angles range from 14-80°. In the second N site, N(2) is bonded to one Fe(1), one Fe(5), and three equivalent Fe(3) atoms to form distorted NFe5 square pyramids that share corners with three equivalent N(4)MnFe5 octahedra, corners with two equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids, edges with three equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(2)Fe5 square pyramids. The corner-sharing octahedral tilt angles range from 3-83°. In the third N site, N(3) is bonded to one Mn(1), one Fe(1), one Fe(3), one Fe(4), and two equivalent Fe(5) atoms to form NMnFe5 octahedra that share  a cornercorner with one N(4)MnFe5 octahedra, corners with three equivalent N(3)MnFe5 octahedra,  a cornercorner with one N(1)Fe5 trigonal bipyramid, edges with two equivalent N(4)MnFe5 octahedra, edges with three equivalent N(2)Fe5 square pyramids, and edges with two equivalent N(1)Fe5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-19°. In the fourth N site, N(4) is bonded to one Mn(1), one Fe(3), two equivalent Fe(2), and two equivalent Fe(4) atoms to form NMnFe5 octahedra that share  a cornercorner with one N(3)MnFe5 octahedra, corners with three equivalent N(4)MnFe5 octahedra, corners with three equivalent N(2)Fe5 square pyramids, corners with two equivalent N(1)Fe5 trigonal bipyramids,  an edgeedge with one N(4)MnFe5 octahedra, edges with two equivalent N(3)MnFe5 octahedra, and edges with two equivalent N(1)Fe5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-26°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn(Fe5N4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.837
_cell_length_b   3.822
_cell_length_c   6.269
_cell_angle_alpha   90.000
_cell_angle_beta   72.295
_cell_angle_gamma   75.884
_symmetry_Int_Tables_number   1
_cell_volume   172.931
_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
  Mn  Mn0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.466  0.767  0.845  1.0
  Fe  Fe2  1  0.534  0.233  0.155  1.0
  Fe  Fe3  1  0.022  0.989  0.780  1.0
  Fe  Fe4  1  0.978  0.011  0.220  1.0
  Fe  Fe5  1  0.653  0.673  0.417  1.0
  Fe  Fe6  1  0.347  0.327  0.583  1.0
  Fe  Fe7  1  0.804  0.598  0.975  1.0
  Fe  Fe8  1  0.196  0.402  0.025  1.0
  Fe  Fe9  1  0.713  0.143  0.654  1.0
  Fe  Fe10  1  0.287  0.857  0.346  1.0
  N  N11  1  0.231  0.885  0.055  1.0
  N  N12  1  0.769  0.115  0.945  1.0
  N  N13  1  0.389  0.805  0.592  1.0
  N  N14  1  0.611  0.195  0.408  1.0
  N  N15  1  0.730  0.635  0.694  1.0
  N  N16  1  0.270  0.365  0.306  1.0
  N  N17  1  0.080  0.460  0.779  1.0
  N  N18  1  0.920  0.540  0.221  1.0
[/CIF]
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