The compound described by Mn8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. In the second Mn site, Mn(2) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. In the third Mn site, Mn(3) 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 MnN5 square pyramids. In the fourth Mn site, Mn(4) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a T-shaped geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mn(4), two equivalent Mn(1), two equivalent Mn(3), and one Fe(2) atom to form NMn5Fe octahedra that share  a cornercorner with one N(3)Mn4Fe2 octahedra, corners with two equivalent N(1)Mn5Fe octahedra, corners with two equivalent N(2)Mn5Fe octahedra,  an edgeedge with one N(1)Mn5Fe octahedra,  an edgeedge with one N(2)Mn5Fe octahedra, edges with two equivalent N(3)Mn4Fe2 octahedra, and edges with four equivalent N(4)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second N site, N(2) is bonded to one Mn(1), one Mn(4), three equivalent Mn(2), and one Fe(2) atom to form NMn5Fe octahedra that share  a cornercorner with one N(4)Mn5Fe octahedra, corners with two equivalent N(1)Mn5Fe octahedra, corners with two equivalent N(2)Mn5Fe octahedra,  an edgeedge with one N(1)Mn5Fe octahedra, edges with two equivalent N(2)Mn5Fe octahedra, edges with two equivalent N(4)Mn5Fe octahedra, and edges with three equivalent N(3)Mn4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third N site, N(3) is bonded to one Mn(2), one Mn(3), two equivalent Mn(4), one Fe(1), and one Fe(2) atom to form NMn4Fe2 octahedra that share  a cornercorner with one N(1)Mn5Fe octahedra,  a cornercorner with one N(4)Mn5Fe octahedra, corners with three equivalent N(3)Mn4Fe2 octahedra, edges with two equivalent N(1)Mn5Fe octahedra, edges with two equivalent N(4)Mn5Fe octahedra, and edges with three equivalent N(2)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth N site, N(4) is bonded to one Mn(2), two equivalent Mn(1), two equivalent Mn(3), and one Fe(1) atom to form NMn5Fe octahedra that share  a cornercorner with one N(3)Mn4Fe2 octahedra,  a cornercorner with one N(2)Mn5Fe octahedra, corners with three equivalent N(4)Mn5Fe octahedra,  an edgeedge with one N(4)Mn5Fe octahedra, edges with two equivalent N(3)Mn4Fe2 octahedra, edges with two equivalent N(2)Mn5Fe octahedra, and edges with four equivalent N(1)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn8Fe3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.466
_cell_length_b   4.032
_cell_length_c   6.394
_cell_angle_alpha   90.000
_cell_angle_beta   74.640
_cell_angle_gamma   74.335
_symmetry_Int_Tables_number   1
_cell_volume   178.182
_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  0.089  0.956  0.778  1.0
  Mn  Mn1  1  0.911  0.044  0.222  1.0
  Mn  Mn2  1  0.638  0.681  0.418  1.0
  Mn  Mn3  1  0.362  0.319  0.582  1.0
  Mn  Mn4  1  0.803  0.598  0.965  1.0
  Mn  Mn5  1  0.197  0.402  0.035  1.0
  Mn  Mn6  1  0.719  0.141  0.691  1.0
  Mn  Mn7  1  0.281  0.859  0.309  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.454  0.773  0.855  1.0
  Fe  Fe10  1  0.546  0.227  0.145  1.0
  N  N11  1  0.190  0.905  0.042  1.0
  N  N12  1  0.810  0.095  0.958  1.0
  N  N13  1  0.360  0.820  0.585  1.0
  N  N14  1  0.640  0.180  0.415  1.0
  N  N15  1  0.725  0.637  0.687  1.0
  N  N16  1  0.275  0.363  0.313  1.0
  N  N17  1  0.087  0.456  0.770  1.0
  N  N18  1  0.913  0.544  0.230  1.0
[/CIF]
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The compound described by Mn8Fe3N8 crystallizes in the monoclinic C2/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. In the second Mn site, Mn(2) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of corner and edge-sharing MnN5 square pyramids. In the third Mn site, Mn(3) 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 MnN5 square pyramids. In the fourth Mn site, Mn(4) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded in a T-shaped geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mn(4), two equivalent Mn(1), two equivalent Mn(3), and one Fe(2) atom to form NMn5Fe octahedra that share  a cornercorner with one N(3)Mn4Fe2 octahedra, corners with two equivalent N(1)Mn5Fe octahedra, corners with two equivalent N(2)Mn5Fe octahedra,  an edgeedge with one N(1)Mn5Fe octahedra,  an edgeedge with one N(2)Mn5Fe octahedra, edges with two equivalent N(3)Mn4Fe2 octahedra, and edges with four equivalent N(4)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the second N site, N(2) is bonded to one Mn(1), one Mn(4), three equivalent Mn(2), and one Fe(2) atom to form NMn5Fe octahedra that share  a cornercorner with one N(4)Mn5Fe octahedra, corners with two equivalent N(1)Mn5Fe octahedra, corners with two equivalent N(2)Mn5Fe octahedra,  an edgeedge with one N(1)Mn5Fe octahedra, edges with two equivalent N(2)Mn5Fe octahedra, edges with two equivalent N(4)Mn5Fe octahedra, and edges with three equivalent N(3)Mn4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. In the third N site, N(3) is bonded to one Mn(2), one Mn(3), two equivalent Mn(4), one Fe(1), and one Fe(2) atom to form NMn4Fe2 octahedra that share  a cornercorner with one N(1)Mn5Fe octahedra,  a cornercorner with one N(4)Mn5Fe octahedra, corners with three equivalent N(3)Mn4Fe2 octahedra, edges with two equivalent N(1)Mn5Fe octahedra, edges with two equivalent N(4)Mn5Fe octahedra, and edges with three equivalent N(2)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth N site, N(4) is bonded to one Mn(2), two equivalent Mn(1), two equivalent Mn(3), and one Fe(1) atom to form NMn5Fe octahedra that share  a cornercorner with one N(3)Mn4Fe2 octahedra,  a cornercorner with one N(2)Mn5Fe octahedra, corners with three equivalent N(4)Mn5Fe octahedra,  an edgeedge with one N(4)Mn5Fe octahedra, edges with two equivalent N(3)Mn4Fe2 octahedra, edges with two equivalent N(2)Mn5Fe octahedra, and edges with four equivalent N(1)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn8Fe3N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.466
_cell_length_b   4.032
_cell_length_c   6.394
_cell_angle_alpha   90.000
_cell_angle_beta   74.640
_cell_angle_gamma   74.335
_symmetry_Int_Tables_number   1
_cell_volume   178.182
_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  0.089  0.956  0.778  1.0
  Mn  Mn1  1  0.911  0.044  0.222  1.0
  Mn  Mn2  1  0.638  0.681  0.418  1.0
  Mn  Mn3  1  0.362  0.319  0.582  1.0
  Mn  Mn4  1  0.803  0.598  0.965  1.0
  Mn  Mn5  1  0.197  0.402  0.035  1.0
  Mn  Mn6  1  0.719  0.141  0.691  1.0
  Mn  Mn7  1  0.281  0.859  0.309  1.0
  Fe  Fe8  1  0.000  0.500  0.500  1.0
  Fe  Fe9  1  0.454  0.773  0.855  1.0
  Fe  Fe10  1  0.546  0.227  0.145  1.0
  N  N11  1  0.190  0.905  0.042  1.0
  N  N12  1  0.810  0.095  0.958  1.0
  N  N13  1  0.360  0.820  0.585  1.0
  N  N14  1  0.640  0.180  0.415  1.0
  N  N15  1  0.725  0.637  0.687  1.0
  N  N16  1  0.275  0.363  0.313  1.0
  N  N17  1  0.087  0.456  0.770  1.0
  N  N18  1  0.913  0.544  0.230  1.0
[/CIF]
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