The material described by Fe3(CoN)8 crystallizes in the monoclinic C2/m space group. 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 3-coordinate geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(4) atoms. In the second Co site, Co(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 CoN5 square pyramids. In the third Co site, Co(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 CoN5 square pyramids. In the fourth Co site, Co(4) 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 in a 6-coordinate geometry to one Fe(2), one Co(4), two equivalent Co(1), and two equivalent Co(3) atoms. In the second N site, N(2) is bonded to one Fe(2), one Co(1), one Co(4), and three equivalent Co(2) atoms to form NFeCo5 octahedra that share  a cornercorner with one N(4)FeCo5 octahedra, corners with two equivalent N(2)FeCo5 octahedra, edges with two equivalent N(2)FeCo5 octahedra, edges with two equivalent N(4)FeCo5 octahedra, and edges with three equivalent N(3)Fe2Co4 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the third N site, N(3) is bonded to one Fe(1), one Fe(2), one Co(2), one Co(3), and two equivalent Co(4) atoms to form NFe2Co4 octahedra that share  a cornercorner with one N(4)FeCo5 octahedra, corners with three equivalent N(3)Fe2Co4 octahedra, edges with two equivalent N(4)FeCo5 octahedra, and edges with three equivalent N(2)FeCo5 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth N site, N(4) is bonded to one Fe(1), one Co(2), two equivalent Co(1), and two equivalent Co(3) atoms to form NFeCo5 octahedra that share  a cornercorner with one N(3)Fe2Co4 octahedra,  a cornercorner with one N(2)FeCo5 octahedra, corners with three equivalent N(4)FeCo5 octahedra,  an edgeedge with one N(4)FeCo5 octahedra, edges with two equivalent N(3)Fe2Co4 octahedra, and edges with two equivalent N(2)FeCo5 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the CIF card [CIF]
data_Fe3(CoN)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.317
_cell_length_b   3.915
_cell_length_c   6.365
_cell_angle_alpha   90.000
_cell_angle_beta   73.004
_cell_angle_gamma   74.484
_symmetry_Int_Tables_number   1
_cell_volume   167.376
_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
  Fe  Fe1  1  0.441  0.780  0.828  1.0
  Fe  Fe2  1  0.559  0.220  0.172  1.0
  Co  Co3  1  0.052  0.974  0.782  1.0
  Co  Co4  1  0.948  0.026  0.218  1.0
  Co  Co5  1  0.650  0.675  0.436  1.0
  Co  Co6  1  0.350  0.325  0.564  1.0
  Co  Co7  1  0.806  0.597  0.986  1.0
  Co  Co8  1  0.194  0.403  0.014  1.0
  Co  Co9  1  0.709  0.145  0.684  1.0
  Co  Co10  1  0.291  0.855  0.316  1.0
  N  N11  1  0.216  0.892  0.057  1.0
  N  N12  1  0.784  0.108  0.943  1.0
  N  N13  1  0.359  0.820  0.588  1.0
  N  N14  1  0.641  0.180  0.412  1.0
  N  N15  1  0.718  0.641  0.715  1.0
  N  N16  1  0.282  0.359  0.285  1.0
  N  N17  1  0.087  0.456  0.764  1.0
  N  N18  1  0.913  0.544  0.236  1.0
[/CIF]
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The material described by Fe3(CoN)8 crystallizes in the monoclinic C2/m space group. 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 3-coordinate geometry to one N(1), one N(2), and one N(3) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one N(2), two equivalent N(1), and two equivalent N(4) atoms. In the second Co site, Co(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 CoN5 square pyramids. In the third Co site, Co(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 CoN5 square pyramids. In the fourth Co site, Co(4) 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 in a 6-coordinate geometry to one Fe(2), one Co(4), two equivalent Co(1), and two equivalent Co(3) atoms. In the second N site, N(2) is bonded to one Fe(2), one Co(1), one Co(4), and three equivalent Co(2) atoms to form NFeCo5 octahedra that share  a cornercorner with one N(4)FeCo5 octahedra, corners with two equivalent N(2)FeCo5 octahedra, edges with two equivalent N(2)FeCo5 octahedra, edges with two equivalent N(4)FeCo5 octahedra, and edges with three equivalent N(3)Fe2Co4 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the third N site, N(3) is bonded to one Fe(1), one Fe(2), one Co(2), one Co(3), and two equivalent Co(4) atoms to form NFe2Co4 octahedra that share  a cornercorner with one N(4)FeCo5 octahedra, corners with three equivalent N(3)Fe2Co4 octahedra, edges with two equivalent N(4)FeCo5 octahedra, and edges with three equivalent N(2)FeCo5 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth N site, N(4) is bonded to one Fe(1), one Co(2), two equivalent Co(1), and two equivalent Co(3) atoms to form NFeCo5 octahedra that share  a cornercorner with one N(3)Fe2Co4 octahedra,  a cornercorner with one N(2)FeCo5 octahedra, corners with three equivalent N(4)FeCo5 octahedra,  an edgeedge with one N(4)FeCo5 octahedra, edges with two equivalent N(3)Fe2Co4 octahedra, and edges with two equivalent N(2)FeCo5 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the CIF card [CIF]
data_Fe3(CoN)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.317
_cell_length_b   3.915
_cell_length_c   6.365
_cell_angle_alpha   90.000
_cell_angle_beta   73.004
_cell_angle_gamma   74.484
_symmetry_Int_Tables_number   1
_cell_volume   167.376
_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
  Fe  Fe1  1  0.441  0.780  0.828  1.0
  Fe  Fe2  1  0.559  0.220  0.172  1.0
  Co  Co3  1  0.052  0.974  0.782  1.0
  Co  Co4  1  0.948  0.026  0.218  1.0
  Co  Co5  1  0.650  0.675  0.436  1.0
  Co  Co6  1  0.350  0.325  0.564  1.0
  Co  Co7  1  0.806  0.597  0.986  1.0
  Co  Co8  1  0.194  0.403  0.014  1.0
  Co  Co9  1  0.709  0.145  0.684  1.0
  Co  Co10  1  0.291  0.855  0.316  1.0
  N  N11  1  0.216  0.892  0.057  1.0
  N  N12  1  0.784  0.108  0.943  1.0
  N  N13  1  0.359  0.820  0.588  1.0
  N  N14  1  0.641  0.180  0.412  1.0
  N  N15  1  0.718  0.641  0.715  1.0
  N  N16  1  0.282  0.359  0.285  1.0
  N  N17  1  0.087  0.456  0.764  1.0
  N  N18  1  0.913  0.544  0.236  1.0
[/CIF]
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