MnCo5N4 crystallizes in the orthorhombic Pmmn space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Co(2)N4 tetrahedra. 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 Mn(1)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mn(1), one Co(2), and two equivalent Co(1) atoms. In the second N site, N(2) is bonded to one Mn(1), one Co(2), and four equivalent Co(1) atoms to form a mixture of edge and corner-sharing NMnCo5 octahedra. The corner-sharing octahedral tilt angles range from 56-65°.
MnCo5N4 crystallizes in the orthorhombic Pmmn space group. Mn(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Co(2)N4 tetrahedra. Both Mn(1)-N(1) bond lengths are 1.85 Å. Both Mn(1)-N(2) bond lengths are 1.91 Å. 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 1.84 Å. There is one shorter (1.90 Å) and one longer (1.95 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 Mn(1)N4 tetrahedra. Both Co(2)-N(1) bond lengths are 1.89 Å. Both Co(2)-N(2) bond lengths are 2.06 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mn(1), one Co(2), and two equivalent Co(1) atoms. In the second N site, N(2) is bonded to one Mn(1), one Co(2), and four equivalent Co(1) atoms to form a mixture of edge and corner-sharing NMnCo5 octahedra. The corner-sharing octahedral tilt angles range from 56-65°.