The material structure described by Co4CN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with four equivalent Co(4)N5 square pyramids, corners with five equivalent Co(2)N5 square pyramids, corners with two equivalent Co(1)N4 tetrahedra, edges with two equivalent Co(3)CN5 octahedra, and  an edgeedge with one Co(2)N5 square pyramid. In the second Co site, Co(2) is bonded to one N(1), two equivalent N(2), and two equivalent N(3) atoms to form CoN5 square pyramids that share corners with four equivalent Co(3)CN5 octahedra, corners with five equivalent Co(1)N4 tetrahedra, edges with two equivalent Co(2)N5 square pyramids, edges with two equivalent Co(4)N5 square pyramids, and  an edgeedge with one Co(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-71°. In the third Co site, Co(3) is bonded to one C(1), one N(2), two equivalent N(1), and two equivalent N(4) atoms to form distorted CoCN5 octahedra that share corners with four equivalent Co(2)N5 square pyramids, corners with four equivalent Co(4)N5 square pyramids,  a cornercorner with one N(3)Co3C tetrahedra, edges with two equivalent Co(3)CN5 octahedra,  an edgeedge with one Co(4)N5 square pyramid, edges with two equivalent Co(1)N4 tetrahedra, and  a faceface with one Co(4)N5 square pyramid. In the fourth Co site, Co(4) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form distorted CoN5 square pyramids that share corners with four equivalent Co(3)CN5 octahedra, corners with four equivalent Co(1)N4 tetrahedra,  an edgeedge with one Co(3)CN5 octahedra, edges with two equivalent Co(2)N5 square pyramids, edges with two equivalent Co(4)N5 square pyramids, and  a faceface with one Co(3)CN5 octahedra. The corner-sharing octahedral tilt angles range from 11-50°. C(1) is bonded in a trigonal planar geometry to one Co(3), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 5-coordinate geometry to two equivalent Co(3), two equivalent Co(4), and one C(1) atom. In the second N site, N(1) is bonded to one Co(1), one Co(2), two equivalent Co(3), and two equivalent Co(4) atoms to form NCo6 octahedra that share corners with three equivalent N(3)Co3C tetrahedra and edges with two equivalent N(1)Co6 octahedra. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Co(3), one Co(4), two equivalent Co(1), and two equivalent Co(2) atoms. In the fourth N site, N(3) is bonded to one Co(1), two equivalent Co(2), and one C(1) atom to form NCo3C tetrahedra that share  a cornercorner with one Co(3)CN5 octahedra, corners with three equivalent N(1)Co6 octahedra, and corners with two equivalent N(3)Co3C tetrahedra. The corner-sharing octahedral tilt angles range from 59-85°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.676
_cell_length_b   2.763
_cell_length_c   11.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   306.479
_cell_formula_units_Z   4
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
  Co  Co0  1  0.114  0.250  0.151  1.0
  Co  Co1  1  0.614  0.250  0.349  1.0
  Co  Co2  1  0.886  0.750  0.849  1.0
  Co  Co3  1  0.386  0.750  0.651  1.0
  Co  Co4  1  0.864  0.250  0.101  1.0
  Co  Co5  1  0.364  0.250  0.399  1.0
  Co  Co6  1  0.136  0.750  0.899  1.0
  Co  Co7  1  0.636  0.750  0.601  1.0
  Co  Co8  1  0.439  0.250  0.857  1.0
  Co  Co9  1  0.939  0.250  0.643  1.0
  Co  Co10  1  0.561  0.750  0.143  1.0
  Co  Co11  1  0.061  0.750  0.357  1.0
  Co  Co12  1  0.183  0.250  0.725  1.0
  Co  Co13  1  0.683  0.250  0.775  1.0
  Co  Co14  1  0.817  0.750  0.275  1.0
  Co  Co15  1  0.317  0.750  0.225  1.0
  C  C16  1  0.351  0.250  0.007  1.0
  C  C17  1  0.851  0.250  0.493  1.0
  C  C18  1  0.649  0.750  0.993  1.0
  C  C19  1  0.149  0.750  0.507  1.0
  N  N20  1  0.710  0.250  0.204  1.0
  N  N21  1  0.210  0.250  0.296  1.0
  N  N22  1  0.290  0.750  0.796  1.0
  N  N23  1  0.790  0.750  0.704  1.0
  N  N24  1  0.017  0.250  0.832  1.0
  N  N25  1  0.517  0.250  0.668  1.0
  N  N26  1  0.983  0.750  0.168  1.0
  N  N27  1  0.483  0.750  0.332  1.0
  N  N28  1  0.212  0.250  0.005  1.0
  N  N29  1  0.712  0.250  0.495  1.0
  N  N30  1  0.788  0.750  0.995  1.0
  N  N31  1  0.288  0.750  0.505  1.0
  N  N32  1  0.420  0.250  0.109  1.0
  N  N33  1  0.920  0.250  0.391  1.0
  N  N34  1  0.580  0.750  0.891  1.0
  N  N35  1  0.080  0.750  0.609  1.0
[/CIF]
.
The material structure described by Co4CN4 crystallizes in the orthorhombic Pnma space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(3), and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with four equivalent Co(4)N5 square pyramids, corners with five equivalent Co(2)N5 square pyramids, corners with two equivalent Co(1)N4 tetrahedra, edges with two equivalent Co(3)CN5 octahedra, and  an edgeedge with one Co(2)N5 square pyramid. In the second Co site, Co(2) is bonded to one N(1), two equivalent N(2), and two equivalent N(3) atoms to form CoN5 square pyramids that share corners with four equivalent Co(3)CN5 octahedra, corners with five equivalent Co(1)N4 tetrahedra, edges with two equivalent Co(2)N5 square pyramids, edges with two equivalent Co(4)N5 square pyramids, and  an edgeedge with one Co(1)N4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-71°. In the third Co site, Co(3) is bonded to one C(1), one N(2), two equivalent N(1), and two equivalent N(4) atoms to form distorted CoCN5 octahedra that share corners with four equivalent Co(2)N5 square pyramids, corners with four equivalent Co(4)N5 square pyramids,  a cornercorner with one N(3)Co3C tetrahedra, edges with two equivalent Co(3)CN5 octahedra,  an edgeedge with one Co(4)N5 square pyramid, edges with two equivalent Co(1)N4 tetrahedra, and  a faceface with one Co(4)N5 square pyramid. In the fourth Co site, Co(4) is bonded to one N(2), two equivalent N(1), and two equivalent N(4) atoms to form distorted CoN5 square pyramids that share corners with four equivalent Co(3)CN5 octahedra, corners with four equivalent Co(1)N4 tetrahedra,  an edgeedge with one Co(3)CN5 octahedra, edges with two equivalent Co(2)N5 square pyramids, edges with two equivalent Co(4)N5 square pyramids, and  a faceface with one Co(3)CN5 octahedra. The corner-sharing octahedral tilt angles range from 11-50°. C(1) is bonded in a trigonal planar geometry to one Co(3), one N(3), and one N(4) atom. There are four inequivalent N sites. In the first N site, N(4) is bonded in a 5-coordinate geometry to two equivalent Co(3), two equivalent Co(4), and one C(1) atom. In the second N site, N(1) is bonded to one Co(1), one Co(2), two equivalent Co(3), and two equivalent Co(4) atoms to form NCo6 octahedra that share corners with three equivalent N(3)Co3C tetrahedra and edges with two equivalent N(1)Co6 octahedra. In the third N site, N(2) is bonded in a 6-coordinate geometry to one Co(3), one Co(4), two equivalent Co(1), and two equivalent Co(2) atoms. In the fourth N site, N(3) is bonded to one Co(1), two equivalent Co(2), and one C(1) atom to form NCo3C tetrahedra that share  a cornercorner with one Co(3)CN5 octahedra, corners with three equivalent N(1)Co6 octahedra, and corners with two equivalent N(3)Co3C tetrahedra. The corner-sharing octahedral tilt angles range from 59-85°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Co4CN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.676
_cell_length_b   2.763
_cell_length_c   11.463
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   306.479
_cell_formula_units_Z   4
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
  Co  Co0  1  0.114  0.250  0.151  1.0
  Co  Co1  1  0.614  0.250  0.349  1.0
  Co  Co2  1  0.886  0.750  0.849  1.0
  Co  Co3  1  0.386  0.750  0.651  1.0
  Co  Co4  1  0.864  0.250  0.101  1.0
  Co  Co5  1  0.364  0.250  0.399  1.0
  Co  Co6  1  0.136  0.750  0.899  1.0
  Co  Co7  1  0.636  0.750  0.601  1.0
  Co  Co8  1  0.439  0.250  0.857  1.0
  Co  Co9  1  0.939  0.250  0.643  1.0
  Co  Co10  1  0.561  0.750  0.143  1.0
  Co  Co11  1  0.061  0.750  0.357  1.0
  Co  Co12  1  0.183  0.250  0.725  1.0
  Co  Co13  1  0.683  0.250  0.775  1.0
  Co  Co14  1  0.817  0.750  0.275  1.0
  Co  Co15  1  0.317  0.750  0.225  1.0
  C  C16  1  0.351  0.250  0.007  1.0
  C  C17  1  0.851  0.250  0.493  1.0
  C  C18  1  0.649  0.750  0.993  1.0
  C  C19  1  0.149  0.750  0.507  1.0
  N  N20  1  0.710  0.250  0.204  1.0
  N  N21  1  0.210  0.250  0.296  1.0
  N  N22  1  0.290  0.750  0.796  1.0
  N  N23  1  0.790  0.750  0.704  1.0
  N  N24  1  0.017  0.250  0.832  1.0
  N  N25  1  0.517  0.250  0.668  1.0
  N  N26  1  0.983  0.750  0.168  1.0
  N  N27  1  0.483  0.750  0.332  1.0
  N  N28  1  0.212  0.250  0.005  1.0
  N  N29  1  0.712  0.250  0.495  1.0
  N  N30  1  0.788  0.750  0.995  1.0
  N  N31  1  0.288  0.750  0.505  1.0
  N  N32  1  0.420  0.250  0.109  1.0
  N  N33  1  0.920  0.250  0.391  1.0
  N  N34  1  0.580  0.750  0.891  1.0
  N  N35  1  0.080  0.750  0.609  1.0
[/CIF]
.