The compound described by Fe(Co5N4)2 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Co site, Co(2) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing CoN5 square pyramids. In the third Co site, Co(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of edge and corner-sharing CoN5 square pyramids. In the fourth Co site, Co(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing CoN5 square pyramids. In the fifth Co site, Co(5) is bonded in a square co-planar geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Co(1), one Co(5), two equivalent Co(2), and two equivalent Co(4) atoms to form NCo6 octahedra that share  a cornercorner with one N(3)FeCo5 octahedra, corners with two equivalent N(1)Co6 octahedra, corners with two equivalent N(2)Co6 octahedra,  an edgeedge with one N(1)Co6 octahedra,  an edgeedge with one N(2)Co6 octahedra, edges with two equivalent N(3)FeCo5 octahedra, and edges with four equivalent N(4)FeCo5 octahedra. The corner-sharing octahedral tilt angles range from 5-24°. In the second N site, N(2) is bonded to one Co(1), one Co(2), one Co(5), and three equivalent Co(3) atoms to form NCo6 octahedra that share  a cornercorner with one N(4)FeCo5 octahedra, corners with two equivalent N(1)Co6 octahedra, corners with two equivalent N(2)Co6 octahedra,  an edgeedge with one N(1)Co6 octahedra, edges with two equivalent N(2)Co6 octahedra, edges with two equivalent N(4)FeCo5 octahedra, and edges with three equivalent N(3)FeCo5 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the third N site, N(3) is bonded to one Fe(1), one Co(1), one Co(3), one Co(4), and two equivalent Co(5) atoms to form NFeCo5 octahedra that share  a cornercorner with one N(1)Co6 octahedra,  a cornercorner with one N(4)FeCo5 octahedra, corners with three equivalent N(3)FeCo5 octahedra, edges with two equivalent N(1)Co6 octahedra, edges with two equivalent N(4)FeCo5 octahedra, and edges with three equivalent N(2)Co6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. In the fourth N site, N(4) is bonded to one Fe(1), one Co(3), two equivalent Co(2), and two equivalent Co(4) atoms to form NFeCo5 octahedra that share  a cornercorner with one N(2)Co6 octahedra,  a cornercorner with one N(3)FeCo5 octahedra, corners with three equivalent N(4)FeCo5 octahedra,  an edgeedge with one N(4)FeCo5 octahedra, edges with two equivalent N(2)Co6 octahedra, edges with two equivalent N(3)FeCo5 octahedra, and edges with four equivalent N(1)Co6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe(Co5N4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.233
_cell_length_b   3.952
_cell_length_c   6.379
_cell_angle_alpha   90.000
_cell_angle_beta   74.243
_cell_angle_gamma   74.144
_symmetry_Int_Tables_number   1
_cell_volume   168.259
_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
  Fe  Fe0  1  0.000  0.500  0.500  1.0
  Co  Co1  1  0.448  0.776  0.828  1.0
  Co  Co2  1  0.552  0.224  0.172  1.0
  Co  Co3  1  0.087  0.956  0.799  1.0
  Co  Co4  1  0.913  0.044  0.201  1.0
  Co  Co5  1  0.646  0.677  0.438  1.0
  Co  Co6  1  0.354  0.323  0.562  1.0
  Co  Co7  1  0.803  0.598  0.993  1.0
  Co  Co8  1  0.197  0.402  0.007  1.0
  Co  Co9  1  0.731  0.135  0.679  1.0
  Co  Co10  1  0.269  0.865  0.321  1.0
  N  N11  1  0.206  0.897  0.049  1.0
  N  N12  1  0.794  0.103  0.951  1.0
  N  N13  1  0.357  0.821  0.579  1.0
  N  N14  1  0.643  0.179  0.421  1.0
  N  N15  1  0.727  0.637  0.711  1.0
  N  N16  1  0.273  0.363  0.289  1.0
  N  N17  1  0.084  0.458  0.762  1.0
  N  N18  1  0.916  0.542  0.238  1.0
[/CIF]
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The compound described by Fe(Co5N4)2 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(4) atoms. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted T-shaped geometry to one N(1), one N(2), and one N(3) atom. In the second Co site, Co(2) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing CoN5 square pyramids. In the third Co site, Co(3) is bonded to one N(3), one N(4), and three equivalent N(2) atoms to form a mixture of edge and corner-sharing CoN5 square pyramids. In the fourth Co site, Co(4) is bonded to one N(3), two equivalent N(1), and two equivalent N(4) atoms to form a mixture of edge and corner-sharing CoN5 square pyramids. In the fifth Co site, Co(5) is bonded in a square co-planar geometry to one N(1), one N(2), and two equivalent N(3) atoms. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Co(1), one Co(5), two equivalent Co(2), and two equivalent Co(4) atoms to form NCo6 octahedra that share  a cornercorner with one N(3)FeCo5 octahedra, corners with two equivalent N(1)Co6 octahedra, corners with two equivalent N(2)Co6 octahedra,  an edgeedge with one N(1)Co6 octahedra,  an edgeedge with one N(2)Co6 octahedra, edges with two equivalent N(3)FeCo5 octahedra, and edges with four equivalent N(4)FeCo5 octahedra. The corner-sharing octahedral tilt angles range from 5-24°. In the second N site, N(2) is bonded to one Co(1), one Co(2), one Co(5), and three equivalent Co(3) atoms to form NCo6 octahedra that share  a cornercorner with one N(4)FeCo5 octahedra, corners with two equivalent N(1)Co6 octahedra, corners with two equivalent N(2)Co6 octahedra,  an edgeedge with one N(1)Co6 octahedra, edges with two equivalent N(2)Co6 octahedra, edges with two equivalent N(4)FeCo5 octahedra, and edges with three equivalent N(3)FeCo5 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. In the third N site, N(3) is bonded to one Fe(1), one Co(1), one Co(3), one Co(4), and two equivalent Co(5) atoms to form NFeCo5 octahedra that share  a cornercorner with one N(1)Co6 octahedra,  a cornercorner with one N(4)FeCo5 octahedra, corners with three equivalent N(3)FeCo5 octahedra, edges with two equivalent N(1)Co6 octahedra, edges with two equivalent N(4)FeCo5 octahedra, and edges with three equivalent N(2)Co6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. In the fourth N site, N(4) is bonded to one Fe(1), one Co(3), two equivalent Co(2), and two equivalent Co(4) atoms to form NFeCo5 octahedra that share  a cornercorner with one N(2)Co6 octahedra,  a cornercorner with one N(3)FeCo5 octahedra, corners with three equivalent N(4)FeCo5 octahedra,  an edgeedge with one N(4)FeCo5 octahedra, edges with two equivalent N(2)Co6 octahedra, edges with two equivalent N(3)FeCo5 octahedra, and edges with four equivalent N(1)Co6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe(Co5N4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.233
_cell_length_b   3.952
_cell_length_c   6.379
_cell_angle_alpha   90.000
_cell_angle_beta   74.243
_cell_angle_gamma   74.144
_symmetry_Int_Tables_number   1
_cell_volume   168.259
_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
  Fe  Fe0  1  0.000  0.500  0.500  1.0
  Co  Co1  1  0.448  0.776  0.828  1.0
  Co  Co2  1  0.552  0.224  0.172  1.0
  Co  Co3  1  0.087  0.956  0.799  1.0
  Co  Co4  1  0.913  0.044  0.201  1.0
  Co  Co5  1  0.646  0.677  0.438  1.0
  Co  Co6  1  0.354  0.323  0.562  1.0
  Co  Co7  1  0.803  0.598  0.993  1.0
  Co  Co8  1  0.197  0.402  0.007  1.0
  Co  Co9  1  0.731  0.135  0.679  1.0
  Co  Co10  1  0.269  0.865  0.321  1.0
  N  N11  1  0.206  0.897  0.049  1.0
  N  N12  1  0.794  0.103  0.951  1.0
  N  N13  1  0.357  0.821  0.579  1.0
  N  N14  1  0.643  0.179  0.421  1.0
  N  N15  1  0.727  0.637  0.711  1.0
  N  N16  1  0.273  0.363  0.289  1.0
  N  N17  1  0.084  0.458  0.762  1.0
  N  N18  1  0.916  0.542  0.238  1.0
[/CIF]
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