The compound described by Mn3FeN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. In the second Mn site, Mn(2) is bonded in a see-saw-like geometry to one N(1), one N(3), and two equivalent N(2) atoms. In the third Mn site, Mn(3) is bonded in a see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Fe(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), one Mn(3), two equivalent Mn(1), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. In the second N site, N(2) is bonded to one Mn(1), one Mn(3), two equivalent Mn(2), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), two equivalent Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. is represented by the CIF file [CIF]
data_Mn3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.627
_cell_length_b   6.621
_cell_length_c   3.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.159
_symmetry_Int_Tables_number   1
_cell_volume   149.755
_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  0.829  0.656  0.250  1.0
  Mn  Mn1  1  0.827  0.171  0.250  1.0
  Mn  Mn2  1  0.344  0.173  0.250  1.0
  Mn  Mn3  1  0.171  0.344  0.750  1.0
  Mn  Mn4  1  0.173  0.829  0.750  1.0
  Mn  Mn5  1  0.656  0.827  0.750  1.0
  Fe  Fe6  1  0.667  0.334  0.750  1.0
  Fe  Fe7  1  0.333  0.666  0.250  1.0
  N  N8  1  0.827  0.653  0.750  1.0
  N  N9  1  0.825  0.173  0.750  1.0
  N  N10  1  0.348  0.175  0.750  1.0
  N  N11  1  0.173  0.347  0.250  1.0
  N  N12  1  0.175  0.827  0.250  1.0
  N  N13  1  0.652  0.825  0.250  1.0
[/CIF]
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The compound described by Mn3FeN3 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. In the second Mn site, Mn(2) is bonded in a see-saw-like geometry to one N(1), one N(3), and two equivalent N(2) atoms. In the third Mn site, Mn(3) is bonded in a see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Fe(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded to one Mn(2), one Mn(3), two equivalent Mn(1), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. In the second N site, N(2) is bonded to one Mn(1), one Mn(3), two equivalent Mn(2), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), two equivalent Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing NMn4Fe trigonal bipyramids. is represented by the CIF file [CIF]
data_Mn3FeN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.627
_cell_length_b   6.621
_cell_length_c   3.947
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.159
_symmetry_Int_Tables_number   1
_cell_volume   149.755
_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  0.829  0.656  0.250  1.0
  Mn  Mn1  1  0.827  0.171  0.250  1.0
  Mn  Mn2  1  0.344  0.173  0.250  1.0
  Mn  Mn3  1  0.171  0.344  0.750  1.0
  Mn  Mn4  1  0.173  0.829  0.750  1.0
  Mn  Mn5  1  0.656  0.827  0.750  1.0
  Fe  Fe6  1  0.667  0.334  0.750  1.0
  Fe  Fe7  1  0.333  0.666  0.250  1.0
  N  N8  1  0.827  0.653  0.750  1.0
  N  N9  1  0.825  0.173  0.750  1.0
  N  N10  1  0.348  0.175  0.750  1.0
  N  N11  1  0.173  0.347  0.250  1.0
  N  N12  1  0.175  0.827  0.250  1.0
  N  N13  1  0.652  0.825  0.250  1.0
[/CIF]
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