The material described by Mn9(FeN4)2 crystallizes in the monoclinic C2/m space group. There are five 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 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 third Mn site, Mn(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 MnN5 square pyramids. In the fourth Mn site, Mn(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 MnN5 square pyramids. In the fifth Mn site, Mn(5) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Fe(1) is bonded in a distorted 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(5), two equivalent Mn(2), two equivalent Mn(4), and one Fe(1) atom to form NMn5Fe octahedra that share  a cornercorner with one N(3)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,  an edgeedge with one N(2)Mn5Fe octahedra, edges with two equivalent N(3)Mn5Fe octahedra, and edges with four equivalent N(4)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 3-23°. In the second N site, N(2) is bonded to one Mn(2), one Mn(5), three equivalent Mn(3), and one Fe(1) atom to form NMn5Fe octahedra that share  a cornercorner with one N(4)Mn6 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)Mn6 octahedra, and edges with three equivalent N(3)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the third N site, N(3) is bonded to one Mn(1), one Mn(3), one Mn(4), two equivalent Mn(5), and one Fe(1) atom to form NMn5Fe octahedra that share  a cornercorner with one N(1)Mn5Fe octahedra,  a cornercorner with one N(4)Mn6 octahedra, corners with three equivalent N(3)Mn5Fe octahedra, edges with two equivalent N(1)Mn5Fe octahedra, edges with two equivalent N(4)Mn6 octahedra, and edges with three equivalent N(2)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-23°. In the fourth N site, N(4) is bonded to one Mn(1), one Mn(3), two equivalent Mn(2), and two equivalent Mn(4) atoms to form NMn6 octahedra that share  a cornercorner with one N(2)Mn5Fe octahedra,  a cornercorner with one N(3)Mn5Fe octahedra, corners with three equivalent N(4)Mn6 octahedra,  an edgeedge with one N(4)Mn6 octahedra, edges with two equivalent N(2)Mn5Fe octahedra, edges with two equivalent N(3)Mn5Fe octahedra, and edges with four equivalent N(1)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Mn9(FeN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   4.082
_cell_length_c   6.494
_cell_angle_alpha   90.000
_cell_angle_beta   73.298
_cell_angle_gamma   74.116
_symmetry_Int_Tables_number   1
_cell_volume   181.459
_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  0.086  0.957  0.777  1.0
  Mn  Mn2  1  0.914  0.043  0.223  1.0
  Mn  Mn3  1  0.642  0.679  0.424  1.0
  Mn  Mn4  1  0.358  0.321  0.576  1.0
  Mn  Mn5  1  0.804  0.598  0.971  1.0
  Mn  Mn6  1  0.196  0.402  0.029  1.0
  Mn  Mn7  1  0.712  0.144  0.709  1.0
  Mn  Mn8  1  0.288  0.856  0.291  1.0
  Fe  Fe9  1  0.441  0.780  0.819  1.0
  Fe  Fe10  1  0.559  0.220  0.181  1.0
  N  N11  1  0.198  0.901  0.036  1.0
  N  N12  1  0.802  0.099  0.964  1.0
  N  N13  1  0.356  0.822  0.571  1.0
  N  N14  1  0.644  0.178  0.429  1.0
  N  N15  1  0.717  0.642  0.704  1.0
  N  N16  1  0.283  0.358  0.296  1.0
  N  N17  1  0.087  0.456  0.766  1.0
  N  N18  1  0.913  0.544  0.234  1.0
[/CIF]
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The material described by Mn9(FeN4)2 crystallizes in the monoclinic C2/m space group. There are five 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 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 third Mn site, Mn(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 MnN5 square pyramids. In the fourth Mn site, Mn(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 MnN5 square pyramids. In the fifth Mn site, Mn(5) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent N(3) atoms. Fe(1) is bonded in a distorted 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(5), two equivalent Mn(2), two equivalent Mn(4), and one Fe(1) atom to form NMn5Fe octahedra that share  a cornercorner with one N(3)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,  an edgeedge with one N(2)Mn5Fe octahedra, edges with two equivalent N(3)Mn5Fe octahedra, and edges with four equivalent N(4)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 3-23°. In the second N site, N(2) is bonded to one Mn(2), one Mn(5), three equivalent Mn(3), and one Fe(1) atom to form NMn5Fe octahedra that share  a cornercorner with one N(4)Mn6 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)Mn6 octahedra, and edges with three equivalent N(3)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 2-10°. In the third N site, N(3) is bonded to one Mn(1), one Mn(3), one Mn(4), two equivalent Mn(5), and one Fe(1) atom to form NMn5Fe octahedra that share  a cornercorner with one N(1)Mn5Fe octahedra,  a cornercorner with one N(4)Mn6 octahedra, corners with three equivalent N(3)Mn5Fe octahedra, edges with two equivalent N(1)Mn5Fe octahedra, edges with two equivalent N(4)Mn6 octahedra, and edges with three equivalent N(2)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-23°. In the fourth N site, N(4) is bonded to one Mn(1), one Mn(3), two equivalent Mn(2), and two equivalent Mn(4) atoms to form NMn6 octahedra that share  a cornercorner with one N(2)Mn5Fe octahedra,  a cornercorner with one N(3)Mn5Fe octahedra, corners with three equivalent N(4)Mn6 octahedra,  an edgeedge with one N(4)Mn6 octahedra, edges with two equivalent N(2)Mn5Fe octahedra, edges with two equivalent N(3)Mn5Fe octahedra, and edges with four equivalent N(1)Mn5Fe octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Mn9(FeN4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   4.082
_cell_length_c   6.494
_cell_angle_alpha   90.000
_cell_angle_beta   73.298
_cell_angle_gamma   74.116
_symmetry_Int_Tables_number   1
_cell_volume   181.459
_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  0.086  0.957  0.777  1.0
  Mn  Mn2  1  0.914  0.043  0.223  1.0
  Mn  Mn3  1  0.642  0.679  0.424  1.0
  Mn  Mn4  1  0.358  0.321  0.576  1.0
  Mn  Mn5  1  0.804  0.598  0.971  1.0
  Mn  Mn6  1  0.196  0.402  0.029  1.0
  Mn  Mn7  1  0.712  0.144  0.709  1.0
  Mn  Mn8  1  0.288  0.856  0.291  1.0
  Fe  Fe9  1  0.441  0.780  0.819  1.0
  Fe  Fe10  1  0.559  0.220  0.181  1.0
  N  N11  1  0.198  0.901  0.036  1.0
  N  N12  1  0.802  0.099  0.964  1.0
  N  N13  1  0.356  0.822  0.571  1.0
  N  N14  1  0.644  0.178  0.429  1.0
  N  N15  1  0.717  0.642  0.704  1.0
  N  N16  1  0.283  0.358  0.296  1.0
  N  N17  1  0.087  0.456  0.766  1.0
  N  N18  1  0.913  0.544  0.234  1.0
[/CIF]
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