The material structure described by Co5NiN4 is Marcasite-derived structured and 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 to two equivalent N(1) and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with four equivalent Ni(1)N4 tetrahedra. Ni(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted NiN4 tetrahedra that share corners with four equivalent Co(2)N4 tetrahedra. 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 Ni(1) atom to form distorted NCo3Ni tetrahedra that share corners with eight equivalent N(2)Co5Ni octahedra and corners with two equivalent N(1)Co3Ni tetrahedra. The corner-sharing octahedral tilt angles range from 40-76°. In the second N site, N(2) is bonded to one Co(2), four equivalent Co(1), and one Ni(1) atom to form NCo5Ni octahedra that share corners with two equivalent N(2)Co5Ni octahedra, corners with eight equivalent N(1)Co3Ni tetrahedra, and edges with two equivalent N(2)Co5Ni octahedra. The corner-sharing octahedral tilt angles range from 52-58°. is represented by the CIF card [CIF]
data_Co5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.242
_cell_length_b   5.783
_cell_length_c   4.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.284
_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  0.575  0.525  0.258  1.0
  Co  Co1  1  0.925  0.525  0.258  1.0
  Co  Co2  1  0.575  0.975  0.258  1.0
  Co  Co3  1  0.925  0.975  0.258  1.0
  Co  Co4  1  0.425  0.475  0.742  1.0
  Co  Co5  1  0.075  0.475  0.742  1.0
  Co  Co6  1  0.425  0.025  0.742  1.0
  Co  Co7  1  0.075  0.025  0.742  1.0
  Co  Co8  1  0.750  0.750  0.751  1.0
  Co  Co9  1  0.250  0.250  0.249  1.0
  Ni  Ni10  1  0.750  0.250  0.673  1.0
  Ni  Ni11  1  0.250  0.750  0.327  1.0
  N  N12  1  0.750  0.019  0.979  1.0
  N  N13  1  0.750  0.481  0.979  1.0
  N  N14  1  0.250  0.981  0.021  1.0
  N  N15  1  0.250  0.519  0.021  1.0
  N  N16  1  0.501  0.750  0.555  1.0
  N  N17  1  0.999  0.750  0.555  1.0
  N  N18  1  0.499  0.250  0.445  1.0
  N  N19  1  0.001  0.250  0.445  1.0
[/CIF]
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The material structure described by Co5NiN4 is Marcasite-derived structured and 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 to two equivalent N(1) and two equivalent N(2) atoms to form CoN4 tetrahedra that share corners with four equivalent Ni(1)N4 tetrahedra. Ni(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted NiN4 tetrahedra that share corners with four equivalent Co(2)N4 tetrahedra. 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 Ni(1) atom to form distorted NCo3Ni tetrahedra that share corners with eight equivalent N(2)Co5Ni octahedra and corners with two equivalent N(1)Co3Ni tetrahedra. The corner-sharing octahedral tilt angles range from 40-76°. In the second N site, N(2) is bonded to one Co(2), four equivalent Co(1), and one Ni(1) atom to form NCo5Ni octahedra that share corners with two equivalent N(2)Co5Ni octahedra, corners with eight equivalent N(1)Co3Ni tetrahedra, and edges with two equivalent N(2)Co5Ni octahedra. The corner-sharing octahedral tilt angles range from 52-58°. is represented by the CIF card [CIF]
data_Co5NiN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.242
_cell_length_b   5.783
_cell_length_c   4.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.284
_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  0.575  0.525  0.258  1.0
  Co  Co1  1  0.925  0.525  0.258  1.0
  Co  Co2  1  0.575  0.975  0.258  1.0
  Co  Co3  1  0.925  0.975  0.258  1.0
  Co  Co4  1  0.425  0.475  0.742  1.0
  Co  Co5  1  0.075  0.475  0.742  1.0
  Co  Co6  1  0.425  0.025  0.742  1.0
  Co  Co7  1  0.075  0.025  0.742  1.0
  Co  Co8  1  0.750  0.750  0.751  1.0
  Co  Co9  1  0.250  0.250  0.249  1.0
  Ni  Ni10  1  0.750  0.250  0.673  1.0
  Ni  Ni11  1  0.250  0.750  0.327  1.0
  N  N12  1  0.750  0.019  0.979  1.0
  N  N13  1  0.750  0.481  0.979  1.0
  N  N14  1  0.250  0.981  0.021  1.0
  N  N15  1  0.250  0.519  0.021  1.0
  N  N16  1  0.501  0.750  0.555  1.0
  N  N17  1  0.999  0.750  0.555  1.0
  N  N18  1  0.499  0.250  0.445  1.0
  N  N19  1  0.001  0.250  0.445  1.0
[/CIF]
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