The material structure described by Mn3(CoN)8 crystallizes in the monoclinic C2/m space group. There are two 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 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 edge and corner-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 edge and corner-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 Mn(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 Mn(2), one Co(1), one Co(4), and three equivalent Co(2) atoms to form NMnCo5 octahedra that share  a cornercorner with one N(4)MnCo5 octahedra, corners with two equivalent N(2)MnCo5 octahedra, edges with two equivalent N(2)MnCo5 octahedra, edges with two equivalent N(4)MnCo5 octahedra, and edges with three equivalent N(3)Mn2Co4 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), one Co(2), one Co(3), and two equivalent Co(4) atoms to form NMn2Co4 octahedra that share  a cornercorner with one N(4)MnCo5 octahedra, corners with three equivalent N(3)Mn2Co4 octahedra, edges with two equivalent N(4)MnCo5 octahedra, and edges with three equivalent N(2)MnCo5 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth N site, N(4) is bonded to one Mn(1), one Co(2), two equivalent Co(1), and two equivalent Co(3) atoms to form NMnCo5 octahedra that share  a cornercorner with one N(3)Mn2Co4 octahedra,  a cornercorner with one N(2)MnCo5 octahedra, corners with three equivalent N(4)MnCo5 octahedra,  an edgeedge with one N(4)MnCo5 octahedra, edges with two equivalent N(3)Mn2Co4 octahedra, and edges with two equivalent N(2)MnCo5 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(CoN)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.347
_cell_length_b   3.953
_cell_length_c   6.510
_cell_angle_alpha   90.000
_cell_angle_beta   72.393
_cell_angle_gamma   74.394
_symmetry_Int_Tables_number   1
_cell_volume   172.872
_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  0.439  0.781  0.816  1.0
  Mn  Mn2  1  0.561  0.219  0.184  1.0
  Co  Co3  1  0.046  0.977  0.785  1.0
  Co  Co4  1  0.954  0.023  0.215  1.0
  Co  Co5  1  0.646  0.677  0.423  1.0
  Co  Co6  1  0.354  0.323  0.577  1.0
  Co  Co7  1  0.815  0.592  0.973  1.0
  Co  Co8  1  0.185  0.408  0.027  1.0
  Co  Co9  1  0.291  0.854  0.311  1.0
  Co  Co10  1  0.709  0.146  0.689  1.0
  N  N11  1  0.222  0.889  0.055  1.0
  N  N12  1  0.778  0.111  0.945  1.0
  N  N13  1  0.354  0.823  0.584  1.0
  N  N14  1  0.646  0.177  0.416  1.0
  N  N15  1  0.715  0.642  0.709  1.0
  N  N16  1  0.285  0.358  0.291  1.0
  N  N17  1  0.909  0.546  0.233  1.0
  N  N18  1  0.091  0.454  0.767  1.0
[/CIF]
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The material structure described by Mn3(CoN)8 crystallizes in the monoclinic C2/m space group. There are two 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 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 edge and corner-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 edge and corner-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 Mn(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 Mn(2), one Co(1), one Co(4), and three equivalent Co(2) atoms to form NMnCo5 octahedra that share  a cornercorner with one N(4)MnCo5 octahedra, corners with two equivalent N(2)MnCo5 octahedra, edges with two equivalent N(2)MnCo5 octahedra, edges with two equivalent N(4)MnCo5 octahedra, and edges with three equivalent N(3)Mn2Co4 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. In the third N site, N(3) is bonded to one Mn(1), one Mn(2), one Co(2), one Co(3), and two equivalent Co(4) atoms to form NMn2Co4 octahedra that share  a cornercorner with one N(4)MnCo5 octahedra, corners with three equivalent N(3)Mn2Co4 octahedra, edges with two equivalent N(4)MnCo5 octahedra, and edges with three equivalent N(2)MnCo5 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth N site, N(4) is bonded to one Mn(1), one Co(2), two equivalent Co(1), and two equivalent Co(3) atoms to form NMnCo5 octahedra that share  a cornercorner with one N(3)Mn2Co4 octahedra,  a cornercorner with one N(2)MnCo5 octahedra, corners with three equivalent N(4)MnCo5 octahedra,  an edgeedge with one N(4)MnCo5 octahedra, edges with two equivalent N(3)Mn2Co4 octahedra, and edges with two equivalent N(2)MnCo5 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3(CoN)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.347
_cell_length_b   3.953
_cell_length_c   6.510
_cell_angle_alpha   90.000
_cell_angle_beta   72.393
_cell_angle_gamma   74.394
_symmetry_Int_Tables_number   1
_cell_volume   172.872
_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  0.439  0.781  0.816  1.0
  Mn  Mn2  1  0.561  0.219  0.184  1.0
  Co  Co3  1  0.046  0.977  0.785  1.0
  Co  Co4  1  0.954  0.023  0.215  1.0
  Co  Co5  1  0.646  0.677  0.423  1.0
  Co  Co6  1  0.354  0.323  0.577  1.0
  Co  Co7  1  0.815  0.592  0.973  1.0
  Co  Co8  1  0.185  0.408  0.027  1.0
  Co  Co9  1  0.291  0.854  0.311  1.0
  Co  Co10  1  0.709  0.146  0.689  1.0
  N  N11  1  0.222  0.889  0.055  1.0
  N  N12  1  0.778  0.111  0.945  1.0
  N  N13  1  0.354  0.823  0.584  1.0
  N  N14  1  0.646  0.177  0.416  1.0
  N  N15  1  0.715  0.642  0.709  1.0
  N  N16  1  0.285  0.358  0.291  1.0
  N  N17  1  0.909  0.546  0.233  1.0
  N  N18  1  0.091  0.454  0.767  1.0
[/CIF]
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