Materials Data on Mg5Cu by Materials Project

Abstract

Mg5Cu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cu atoms to form distorted MgMg9Cu3 cuboctahedra that share corners with nine equivalent MgMg9Cu3 cuboctahedra, corners with nine equivalent CuMg12 cuboctahedra, edges with eighteen MgMg9Cu3 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, and faces with seventeen MgMg9Cu3 cuboctahedra. There are six shorter (3.04 Å) and three longer (3.07 Å) Mg–Mg bond lengths. All Mg–Cu bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with eighteen equivalent MgMg10Cu2 cuboctahedra, edges with four equivalent CuMg12 cuboctahedra, edges with fourteen MgMg9Cu3 cuboctahedra, faces with four equivalent CuMg12 cuboctahedra, and faces with sixteen MgMg9Cu3 cuboctahedra. There are two shorter (2.91 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.96 Å. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Cu3 cuboctahedra, edges with six equivalent CuMg12 cuboctahedra, edges with twelve equivalent MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg9Cu3 cuboctahedra.