Materials Data on Mg4CuNi by Materials Project

Abstract

Mg4NiCu is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cu atoms. Both Mg–Ni bond lengths are 2.65 Å. Both Mg–Cu bond lengths are 2.70 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cu atoms. Both Mg–Ni bond lengths are 2.72 Å. Both Mg–Cu bond lengths are 2.72 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Cu atoms. Both Ni–Cu bond lengths are 2.64 Å. Cu is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ni atoms.