MgMn5N4 is Marcasite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Mn(2)N4 tetrahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second Mn site, Mn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Mg(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 Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second N site, N(2) is bonded to one Mg(1), one Mn(2), and four equivalent Mn(1) atoms to form a mixture of corner and edge-sharing NMgMn5 octahedra. The corner-sharing octahedral tilt angles range from 49-65°.
MgMn5N4 is Marcasite-derived structured and crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MgN4 tetrahedra that share corners with four equivalent Mn(2)N4 tetrahedra. Both Mg(1)-N(1) bond lengths are 2.09 Å. Both Mg(1)-N(2) bond lengths are 2.12 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The Mn(1)-N(1) bond length is 1.89 Å. There is one shorter (1.99 Å) and one longer (2.01 Å) Mn(1)-N(2) bond length. In the second Mn site, Mn(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form MnN4 tetrahedra that share corners with four equivalent Mg(1)N4 tetrahedra. Both Mn(2)-N(1) bond lengths are 1.89 Å. Both Mn(2)-N(2) bond lengths are 1.92 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms. In the second N site, N(2) is bonded to one Mg(1), one Mn(2), and four equivalent Mn(1) atoms to form a mixture of corner and edge-sharing NMgMn5 octahedra. The corner-sharing octahedral tilt angles range from 49-65°.