The crystal structure described by Mn3(FeN)8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. In the second Mn site, Mn(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a see-saw-like geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded to one N(4) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing FeN4 trigonal pyramids. In the third Fe site, Fe(3) is bonded in a distorted T-shaped geometry to one N(4) and two equivalent N(1) atoms. In the fourth Fe site, Fe(4) is bonded in a T-shaped geometry to one N(1) and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), one Fe(1), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted edge and corner-sharing NMnFe4 trigonal bipyramids. In the second N site, N(2) is bonded to one Mn(2), one Fe(1), and three equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing NMnFe4 trigonal bipyramids. In the third N site, N(3) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Fe(4) atoms. In the fourth N site, N(4) is bonded to one Mn(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing NMnFe4 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(FeN)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.732
_cell_length_b   3.692
_cell_length_c   8.591
_cell_angle_alpha   90.000
_cell_angle_beta   54.888
_cell_angle_gamma   76.187
_symmetry_Int_Tables_number   1
_cell_volume   191.884
_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
  Mn  Mn1  1  0.417  0.792  0.833  1.0
  Mn  Mn2  1  0.583  0.208  0.167  1.0
  Fe  Fe3  1  0.111  0.944  0.685  1.0
  Fe  Fe4  1  0.889  0.056  0.315  1.0
  Fe  Fe5  1  0.651  0.674  0.332  1.0
  Fe  Fe6  1  0.349  0.326  0.668  1.0
  Fe  Fe7  1  0.885  0.557  0.939  1.0
  Fe  Fe8  1  0.115  0.443  0.061  1.0
  Fe  Fe9  1  0.292  0.854  0.243  1.0
  Fe  Fe10  1  0.708  0.146  0.757  1.0
  N  N11  1  0.192  0.904  0.088  1.0
  N  N12  1  0.808  0.096  0.912  1.0
  N  N13  1  0.412  0.794  0.627  1.0
  N  N14  1  0.588  0.206  0.373  1.0
  N  N15  1  0.696  0.652  0.742  1.0
  N  N16  1  0.304  0.348  0.258  1.0
  N  N17  1  0.888  0.556  0.348  1.0
  N  N18  1  0.112  0.444  0.652  1.0
[/CIF]
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The crystal structure described by Mn3(FeN)8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. In the second Mn site, Mn(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a see-saw-like geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the second Fe site, Fe(2) is bonded to one N(4) and three equivalent N(2) atoms to form a mixture of distorted edge and corner-sharing FeN4 trigonal pyramids. In the third Fe site, Fe(3) is bonded in a distorted T-shaped geometry to one N(4) and two equivalent N(1) atoms. In the fourth Fe site, Fe(4) is bonded in a T-shaped geometry to one N(1) and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), one Fe(1), one Fe(4), and two equivalent Fe(3) atoms to form a mixture of distorted edge and corner-sharing NMnFe4 trigonal bipyramids. In the second N site, N(2) is bonded to one Mn(2), one Fe(1), and three equivalent Fe(2) atoms to form a mixture of distorted edge and corner-sharing NMnFe4 trigonal bipyramids. In the third N site, N(3) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Fe(4) atoms. In the fourth N site, N(4) is bonded to one Mn(1), one Fe(2), one Fe(3), and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing NMnFe4 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(FeN)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.732
_cell_length_b   3.692
_cell_length_c   8.591
_cell_angle_alpha   90.000
_cell_angle_beta   54.888
_cell_angle_gamma   76.187
_symmetry_Int_Tables_number   1
_cell_volume   191.884
_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
  Mn  Mn1  1  0.417  0.792  0.833  1.0
  Mn  Mn2  1  0.583  0.208  0.167  1.0
  Fe  Fe3  1  0.111  0.944  0.685  1.0
  Fe  Fe4  1  0.889  0.056  0.315  1.0
  Fe  Fe5  1  0.651  0.674  0.332  1.0
  Fe  Fe6  1  0.349  0.326  0.668  1.0
  Fe  Fe7  1  0.885  0.557  0.939  1.0
  Fe  Fe8  1  0.115  0.443  0.061  1.0
  Fe  Fe9  1  0.292  0.854  0.243  1.0
  Fe  Fe10  1  0.708  0.146  0.757  1.0
  N  N11  1  0.192  0.904  0.088  1.0
  N  N12  1  0.808  0.096  0.912  1.0
  N  N13  1  0.412  0.794  0.627  1.0
  N  N14  1  0.588  0.206  0.373  1.0
  N  N15  1  0.696  0.652  0.742  1.0
  N  N16  1  0.304  0.348  0.258  1.0
  N  N17  1  0.888  0.556  0.348  1.0
  N  N18  1  0.112  0.444  0.652  1.0
[/CIF]
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