Mg5MnN4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Mn(1)N4 tetrahedra. 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 Mg(2)N4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Mn(1) atom. In the second N site, N(2) is bonded to one Mg(2), four equivalent Mg(1), and one Mn(1) atom to form a mixture of edge and corner-sharing NMg5Mn octahedra. The corner-sharing octahedral tilt angles range from 62-65°.
Mg5MnN4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. There is one shorter (2.10 Å) and one longer (2.44 Å) Mg(1)-N(1) bond length. Both Mg(1)-N(2) bond lengths are 2.16 Å. In the second Mg site, Mg(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Mn(1)N4 tetrahedra. Both Mg(2)-N(1) bond lengths are 2.08 Å. Both Mg(2)-N(2) bond lengths are 2.12 Å. 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 Mg(2)N4 tetrahedra. Both Mn(1)-N(1) bond lengths are 2.07 Å. Both Mn(1)-N(2) bond lengths are 2.14 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Mg(2), four equivalent Mg(1), and one Mn(1) atom. In the second N site, N(2) is bonded to one Mg(2), four equivalent Mg(1), and one Mn(1) atom to form a mixture of edge and corner-sharing NMg5Mn octahedra. The corner-sharing octahedral tilt angles range from 62-65°.