The material described by Mn2Fe9N8 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form FeN4 trigonal pyramids that share corners with two equivalent Fe(5)N5 trigonal bipyramids, corners with two equivalent Fe(4)N4 trigonal pyramids, and  an edgeedge with one Fe(4)N4 trigonal pyramid. In the fifth Fe site, Fe(5) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form FeN5 trigonal bipyramids that share corners with two equivalent Fe(5)N5 trigonal bipyramids, corners with two equivalent Fe(4)N4 trigonal pyramids, and edges with two equivalent Fe(5)N5 trigonal bipyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms to form distorted NMnFe4 trigonal bipyramids that share corners with two equivalent N(4)Fe6 octahedra, corners with two equivalent N(1)MnFe4 trigonal bipyramids, corners with two equivalent N(3)MnFe4 trigonal bipyramids, corners with three equivalent N(2)MnFe4 trigonal bipyramids, edges with two equivalent N(4)Fe6 octahedra, and  an edgeedge with one N(3)MnFe4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. In the second N site, N(2) is bonded to one Mn(1), one Fe(2), one Fe(5), and two equivalent Fe(3) atoms to form NMnFe4 trigonal bipyramids that share corners with two equivalent N(2)MnFe4 trigonal bipyramids, corners with two equivalent N(3)MnFe4 trigonal bipyramids, corners with three equivalent N(1)MnFe4 trigonal bipyramids, edges with two equivalent N(4)Fe6 octahedra, and edges with two equivalent N(3)MnFe4 trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Fe(3), and three equivalent Fe(5) atoms to form distorted NMnFe4 trigonal bipyramids that share  a cornercorner with one N(4)Fe6 octahedra, corners with two equivalent N(1)MnFe4 trigonal bipyramids, corners with two equivalent N(2)MnFe4 trigonal bipyramids, corners with two equivalent N(3)MnFe4 trigonal bipyramids,  an edgeedge with one N(1)MnFe4 trigonal bipyramid, edges with two equivalent N(2)MnFe4 trigonal bipyramids, and edges with two equivalent N(3)MnFe4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the fourth N site, N(4) is bonded to one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Fe(4) atoms to form NFe6 octahedra that share corners with three equivalent N(4)Fe6 octahedra,  a cornercorner with one N(3)MnFe4 trigonal bipyramid, corners with two equivalent N(1)MnFe4 trigonal bipyramids,  an edgeedge with one N(4)Fe6 octahedra, edges with two equivalent N(1)MnFe4 trigonal bipyramids, and edges with two equivalent N(2)MnFe4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-22°. is represented by the CIF card [CIF]
data_Mn2Fe9N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.874
_cell_length_b   3.792
_cell_length_c   6.027
_cell_angle_alpha   90.000
_cell_angle_beta   69.286
_cell_angle_gamma   77.662
_symmetry_Int_Tables_number   1
_cell_volume   184.697
_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  0.356  0.822  0.785  1.0
  Mn  Mn1  1  0.644  0.178  0.215  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.030  0.985  0.754  1.0
  Fe  Fe4  1  0.970  0.015  0.246  1.0
  Fe  Fe5  1  0.699  0.650  0.491  1.0
  Fe  Fe6  1  0.301  0.350  0.509  1.0
  Fe  Fe7  1  0.841  0.580  0.983  1.0
  Fe  Fe8  1  0.159  0.420  0.017  1.0
  Fe  Fe9  1  0.406  0.797  0.188  1.0
  Fe  Fe10  1  0.594  0.203  0.812  1.0
  N  N11  1  0.210  0.895  0.088  1.0
  N  N12  1  0.790  0.105  0.912  1.0
  N  N13  1  0.281  0.859  0.534  1.0
  N  N14  1  0.719  0.141  0.466  1.0
  N  N15  1  0.553  0.723  0.820  1.0
  N  N16  1  0.447  0.277  0.180  1.0
  N  N17  1  0.928  0.536  0.246  1.0
  N  N18  1  0.072  0.464  0.754  1.0
[/CIF]
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The material described by Mn2Fe9N8 crystallizes in the monoclinic C2/m space group. Mn(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a distorted square co-planar geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the fourth Fe site, Fe(4) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form FeN4 trigonal pyramids that share corners with two equivalent Fe(5)N5 trigonal bipyramids, corners with two equivalent Fe(4)N4 trigonal pyramids, and  an edgeedge with one Fe(4)N4 trigonal pyramid. In the fifth Fe site, Fe(5) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form FeN5 trigonal bipyramids that share corners with two equivalent Fe(5)N5 trigonal bipyramids, corners with two equivalent Fe(4)N4 trigonal pyramids, and edges with two equivalent Fe(5)N5 trigonal bipyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one Fe(2), one Fe(5), and two equivalent Fe(4) atoms to form distorted NMnFe4 trigonal bipyramids that share corners with two equivalent N(4)Fe6 octahedra, corners with two equivalent N(1)MnFe4 trigonal bipyramids, corners with two equivalent N(3)MnFe4 trigonal bipyramids, corners with three equivalent N(2)MnFe4 trigonal bipyramids, edges with two equivalent N(4)Fe6 octahedra, and  an edgeedge with one N(3)MnFe4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. In the second N site, N(2) is bonded to one Mn(1), one Fe(2), one Fe(5), and two equivalent Fe(3) atoms to form NMnFe4 trigonal bipyramids that share corners with two equivalent N(2)MnFe4 trigonal bipyramids, corners with two equivalent N(3)MnFe4 trigonal bipyramids, corners with three equivalent N(1)MnFe4 trigonal bipyramids, edges with two equivalent N(4)Fe6 octahedra, and edges with two equivalent N(3)MnFe4 trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Fe(3), and three equivalent Fe(5) atoms to form distorted NMnFe4 trigonal bipyramids that share  a cornercorner with one N(4)Fe6 octahedra, corners with two equivalent N(1)MnFe4 trigonal bipyramids, corners with two equivalent N(2)MnFe4 trigonal bipyramids, corners with two equivalent N(3)MnFe4 trigonal bipyramids,  an edgeedge with one N(1)MnFe4 trigonal bipyramid, edges with two equivalent N(2)MnFe4 trigonal bipyramids, and edges with two equivalent N(3)MnFe4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the fourth N site, N(4) is bonded to one Fe(1), one Fe(3), two equivalent Fe(2), and two equivalent Fe(4) atoms to form NFe6 octahedra that share corners with three equivalent N(4)Fe6 octahedra,  a cornercorner with one N(3)MnFe4 trigonal bipyramid, corners with two equivalent N(1)MnFe4 trigonal bipyramids,  an edgeedge with one N(4)Fe6 octahedra, edges with two equivalent N(1)MnFe4 trigonal bipyramids, and edges with two equivalent N(2)MnFe4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-22°. is represented by the CIF card [CIF]
data_Mn2Fe9N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.874
_cell_length_b   3.792
_cell_length_c   6.027
_cell_angle_alpha   90.000
_cell_angle_beta   69.286
_cell_angle_gamma   77.662
_symmetry_Int_Tables_number   1
_cell_volume   184.697
_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  0.356  0.822  0.785  1.0
  Mn  Mn1  1  0.644  0.178  0.215  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.030  0.985  0.754  1.0
  Fe  Fe4  1  0.970  0.015  0.246  1.0
  Fe  Fe5  1  0.699  0.650  0.491  1.0
  Fe  Fe6  1  0.301  0.350  0.509  1.0
  Fe  Fe7  1  0.841  0.580  0.983  1.0
  Fe  Fe8  1  0.159  0.420  0.017  1.0
  Fe  Fe9  1  0.406  0.797  0.188  1.0
  Fe  Fe10  1  0.594  0.203  0.812  1.0
  N  N11  1  0.210  0.895  0.088  1.0
  N  N12  1  0.790  0.105  0.912  1.0
  N  N13  1  0.281  0.859  0.534  1.0
  N  N14  1  0.719  0.141  0.466  1.0
  N  N15  1  0.553  0.723  0.820  1.0
  N  N16  1  0.447  0.277  0.180  1.0
  N  N17  1  0.928  0.536  0.246  1.0
  N  N18  1  0.072  0.464  0.754  1.0
[/CIF]
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