Mg5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Mg site, Mg(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Ni(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one Ni(1) atom. In the second N site, N(2) is bonded to one Mg(2) and four equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing NMg5 square pyramids.
Mg5NiN4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted trigonal planar geometry to one N(1) and two equivalent N(2) atoms. The Mg(1)-N(1) bond length is 2.10 Å. There is one shorter (2.09 Å) and one longer (2.10 Å) Mg(1)-N(2) bond length. In the second Mg site, Mg(2) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Mg(2)-N(1) bond lengths are 2.10 Å. Both Mg(2)-N(2) bond lengths are 2.07 Å. Ni(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. Both Ni(1)-N(1) bond lengths are 1.75 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one Ni(1) atom. In the second N site, N(2) is bonded to one Mg(2) and four equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing NMg5 square pyramids.