The material structure described by Co5CuN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Cu(1) is bonded in a water-like geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Co(2), two equivalent Co(1), and one Cu(1) atom to form corner-sharing NCo3Cu tetrahedra. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Co(2) and four equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Co5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.503
_cell_length_b   5.613
_cell_length_c   4.167
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.873
_cell_formula_units_Z   2
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  0.585  0.478  0.268  1.0
  Co  Co1  1  0.915  0.478  0.268  1.0
  Co  Co2  1  0.585  0.021  0.268  1.0
  Co  Co3  1  0.915  0.021  0.268  1.0
  Co  Co4  1  0.415  0.522  0.732  1.0
  Co  Co5  1  0.085  0.522  0.732  1.0
  Co  Co6  1  0.415  0.979  0.732  1.0
  Co  Co7  1  0.085  0.979  0.732  1.0
  Co  Co8  1  0.750  0.750  0.709  1.0
  Co  Co9  1  0.250  0.250  0.291  1.0
  Cu  Cu10  1  0.750  0.250  0.719  1.0
  Cu  Cu11  1  0.250  0.750  0.281  1.0
  N  N12  1  0.750  0.984  0.009  1.0
  N  N13  1  0.750  0.516  0.009  1.0
  N  N14  1  0.250  0.016  0.991  1.0
  N  N15  1  0.250  0.484  0.991  1.0
  N  N16  1  0.547  0.750  0.514  1.0
  N  N17  1  0.953  0.750  0.514  1.0
  N  N18  1  0.453  0.250  0.486  1.0
  N  N19  1  0.047  0.250  0.486  1.0
[/CIF]
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The material structure described by Co5CuN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Co site, Co(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Cu(1) is bonded in a water-like geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Co(2), two equivalent Co(1), and one Cu(1) atom to form corner-sharing NCo3Cu tetrahedra. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Co(2) and four equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Co5CuN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.503
_cell_length_b   5.613
_cell_length_c   4.167
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.873
_cell_formula_units_Z   2
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  0.585  0.478  0.268  1.0
  Co  Co1  1  0.915  0.478  0.268  1.0
  Co  Co2  1  0.585  0.021  0.268  1.0
  Co  Co3  1  0.915  0.021  0.268  1.0
  Co  Co4  1  0.415  0.522  0.732  1.0
  Co  Co5  1  0.085  0.522  0.732  1.0
  Co  Co6  1  0.415  0.979  0.732  1.0
  Co  Co7  1  0.085  0.979  0.732  1.0
  Co  Co8  1  0.750  0.750  0.709  1.0
  Co  Co9  1  0.250  0.250  0.291  1.0
  Cu  Cu10  1  0.750  0.250  0.719  1.0
  Cu  Cu11  1  0.250  0.750  0.281  1.0
  N  N12  1  0.750  0.984  0.009  1.0
  N  N13  1  0.750  0.516  0.009  1.0
  N  N14  1  0.250  0.016  0.991  1.0
  N  N15  1  0.250  0.484  0.991  1.0
  N  N16  1  0.547  0.750  0.514  1.0
  N  N17  1  0.953  0.750  0.514  1.0
  N  N18  1  0.453  0.250  0.486  1.0
  N  N19  1  0.047  0.250  0.486  1.0
[/CIF]
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