The material structure described by Fe2Co9N8 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Co site, Co(2) is bonded in a distorted square co-planar geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Co site, Co(3) is bonded in a distorted see-saw-like geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the fourth Co site, Co(4) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form CoN4 trigonal pyramids that share corners with two equivalent Co(5)N5 trigonal bipyramids, corners with two equivalent Co(4)N4 trigonal pyramids, and  an edgeedge with one Co(4)N4 trigonal pyramid. In the fifth Co site, Co(5) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form CoN5 trigonal bipyramids that share corners with two equivalent Co(5)N5 trigonal bipyramids, corners with two equivalent Co(4)N4 trigonal pyramids, and edges with two equivalent Co(5)N5 trigonal bipyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Co(2), one Co(5), and two equivalent Co(4) atoms to form distorted NFeCo4 trigonal bipyramids that share corners with two equivalent N(4)Co6 octahedra, corners with two equivalent N(1)FeCo4 trigonal bipyramids, corners with two equivalent N(3)FeCo4 trigonal bipyramids, corners with three equivalent N(2)FeCo4 trigonal bipyramids, edges with two equivalent N(4)Co6 octahedra, and  an edgeedge with one N(3)FeCo4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the second N site, N(2) is bonded to one Fe(1), one Co(2), one Co(5), and two equivalent Co(3) atoms to form distorted NFeCo4 trigonal bipyramids that share corners with two equivalent N(2)FeCo4 trigonal bipyramids, corners with two equivalent N(3)FeCo4 trigonal bipyramids, corners with three equivalent N(1)FeCo4 trigonal bipyramids, edges with two equivalent N(4)Co6 octahedra, and edges with two equivalent N(3)FeCo4 trigonal bipyramids. In the third N site, N(3) is bonded to one Fe(1), one Co(3), and three equivalent Co(5) atoms to form distorted NFeCo4 trigonal bipyramids that share  a cornercorner with one N(4)Co6 octahedra, corners with two equivalent N(1)FeCo4 trigonal bipyramids, corners with two equivalent N(2)FeCo4 trigonal bipyramids, corners with two equivalent N(3)FeCo4 trigonal bipyramids,  an edgeedge with one N(1)FeCo4 trigonal bipyramid, edges with two equivalent N(2)FeCo4 trigonal bipyramids, and edges with two equivalent N(3)FeCo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the fourth N site, N(4) is bonded to one Co(1), one Co(3), two equivalent Co(2), and two equivalent Co(4) atoms to form NCo6 octahedra that share corners with three equivalent N(4)Co6 octahedra,  a cornercorner with one N(3)FeCo4 trigonal bipyramid, corners with two equivalent N(1)FeCo4 trigonal bipyramids,  an edgeedge with one N(4)Co6 octahedra, edges with two equivalent N(1)FeCo4 trigonal bipyramids, and edges with two equivalent N(2)FeCo4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-23°. is represented by the CIF card [CIF]
data_Fe2Co9N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.766
_cell_length_b   3.773
_cell_length_c   6.002
_cell_angle_alpha   90.000
_cell_angle_beta   69.096
_cell_angle_gamma   77.571
_symmetry_Int_Tables_number   1
_cell_volume   180.465
_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  0.352  0.824  0.787  1.0
  Fe  Fe1  1  0.648  0.176  0.213  1.0
  Co  Co2  1  0.000  0.500  0.500  1.0
  Co  Co3  1  0.033  0.983  0.744  1.0
  Co  Co4  1  0.967  0.017  0.256  1.0
  Co  Co5  1  0.686  0.657  0.501  1.0
  Co  Co6  1  0.314  0.343  0.499  1.0
  Co  Co7  1  0.852  0.574  0.992  1.0
  Co  Co8  1  0.148  0.426  0.008  1.0
  Co  Co9  1  0.611  0.194  0.807  1.0
  Co  Co10  1  0.389  0.806  0.193  1.0
  N  N11  1  0.201  0.899  0.090  1.0
  N  N12  1  0.799  0.101  0.910  1.0
  N  N13  1  0.279  0.861  0.540  1.0
  N  N14  1  0.721  0.139  0.460  1.0
  N  N15  1  0.548  0.726  0.825  1.0
  N  N16  1  0.452  0.274  0.175  1.0
  N  N17  1  0.078  0.461  0.742  1.0
  N  N18  1  0.922  0.539  0.258  1.0
[/CIF]
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The material structure described by Fe2Co9N8 crystallizes in the monoclinic C2/m space group. Fe(1) is bonded in a distorted trigonal planar geometry to one N(1), one N(2), and one N(3) atom. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a linear geometry to two equivalent N(4) atoms. In the second Co site, Co(2) is bonded in a distorted square co-planar geometry to one N(1), one N(2), and two equivalent N(4) atoms. In the third Co site, Co(3) is bonded in a distorted see-saw-like geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the fourth Co site, Co(4) is bonded to two equivalent N(1) and two equivalent N(4) atoms to form CoN4 trigonal pyramids that share corners with two equivalent Co(5)N5 trigonal bipyramids, corners with two equivalent Co(4)N4 trigonal pyramids, and  an edgeedge with one Co(4)N4 trigonal pyramid. In the fifth Co site, Co(5) is bonded to one N(1), one N(2), and three equivalent N(3) atoms to form CoN5 trigonal bipyramids that share corners with two equivalent Co(5)N5 trigonal bipyramids, corners with two equivalent Co(4)N4 trigonal pyramids, and edges with two equivalent Co(5)N5 trigonal bipyramids. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Fe(1), one Co(2), one Co(5), and two equivalent Co(4) atoms to form distorted NFeCo4 trigonal bipyramids that share corners with two equivalent N(4)Co6 octahedra, corners with two equivalent N(1)FeCo4 trigonal bipyramids, corners with two equivalent N(3)FeCo4 trigonal bipyramids, corners with three equivalent N(2)FeCo4 trigonal bipyramids, edges with two equivalent N(4)Co6 octahedra, and  an edgeedge with one N(3)FeCo4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. In the second N site, N(2) is bonded to one Fe(1), one Co(2), one Co(5), and two equivalent Co(3) atoms to form distorted NFeCo4 trigonal bipyramids that share corners with two equivalent N(2)FeCo4 trigonal bipyramids, corners with two equivalent N(3)FeCo4 trigonal bipyramids, corners with three equivalent N(1)FeCo4 trigonal bipyramids, edges with two equivalent N(4)Co6 octahedra, and edges with two equivalent N(3)FeCo4 trigonal bipyramids. In the third N site, N(3) is bonded to one Fe(1), one Co(3), and three equivalent Co(5) atoms to form distorted NFeCo4 trigonal bipyramids that share  a cornercorner with one N(4)Co6 octahedra, corners with two equivalent N(1)FeCo4 trigonal bipyramids, corners with two equivalent N(2)FeCo4 trigonal bipyramids, corners with two equivalent N(3)FeCo4 trigonal bipyramids,  an edgeedge with one N(1)FeCo4 trigonal bipyramid, edges with two equivalent N(2)FeCo4 trigonal bipyramids, and edges with two equivalent N(3)FeCo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the fourth N site, N(4) is bonded to one Co(1), one Co(3), two equivalent Co(2), and two equivalent Co(4) atoms to form NCo6 octahedra that share corners with three equivalent N(4)Co6 octahedra,  a cornercorner with one N(3)FeCo4 trigonal bipyramid, corners with two equivalent N(1)FeCo4 trigonal bipyramids,  an edgeedge with one N(4)Co6 octahedra, edges with two equivalent N(1)FeCo4 trigonal bipyramids, and edges with two equivalent N(2)FeCo4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-23°. is represented by the CIF card [CIF]
data_Fe2Co9N8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.766
_cell_length_b   3.773
_cell_length_c   6.002
_cell_angle_alpha   90.000
_cell_angle_beta   69.096
_cell_angle_gamma   77.571
_symmetry_Int_Tables_number   1
_cell_volume   180.465
_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  0.352  0.824  0.787  1.0
  Fe  Fe1  1  0.648  0.176  0.213  1.0
  Co  Co2  1  0.000  0.500  0.500  1.0
  Co  Co3  1  0.033  0.983  0.744  1.0
  Co  Co4  1  0.967  0.017  0.256  1.0
  Co  Co5  1  0.686  0.657  0.501  1.0
  Co  Co6  1  0.314  0.343  0.499  1.0
  Co  Co7  1  0.852  0.574  0.992  1.0
  Co  Co8  1  0.148  0.426  0.008  1.0
  Co  Co9  1  0.611  0.194  0.807  1.0
  Co  Co10  1  0.389  0.806  0.193  1.0
  N  N11  1  0.201  0.899  0.090  1.0
  N  N12  1  0.799  0.101  0.910  1.0
  N  N13  1  0.279  0.861  0.540  1.0
  N  N14  1  0.721  0.139  0.460  1.0
  N  N15  1  0.548  0.726  0.825  1.0
  N  N16  1  0.452  0.274  0.175  1.0
  N  N17  1  0.078  0.461  0.742  1.0
  N  N18  1  0.922  0.539  0.258  1.0
[/CIF]
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