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°.
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. The Co(1)-N(1) bond length is 1.79 Å. There is one shorter (1.88 Å) and one longer (1.93 Å) Co(1)-N(2) bond length. 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. Both Co(2)-N(1) bond lengths are 1.86 Å. Both Co(2)-N(2) bond lengths are 2.00 Å. 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. Both Ni(1)-N(1) bond lengths are 1.91 Å. Both Ni(1)-N(2) bond lengths are 2.08 Å. 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°.