Materials Data on Mg2Ga5Cu6 by Materials Project

Abstract

Mg2Cu6Ga5 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to one Mg, six equivalent Cu, and eight Ga atoms. The Mg–Mg bond length is 3.01 Å. There are four shorter (2.85 Å) and two longer (2.86 Å) Mg–Cu bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.97–3.17 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Mg, five equivalent Cu, and four Ga atoms to form distorted CuMg3Ga4Cu5 cuboctahedra that share corners with six equivalent CuMg3Ga4Cu5 cuboctahedra, an edgeedge with one CuMg3Ga4Cu5 cuboctahedra, a faceface with one GaCu12 cuboctahedra, and faces with eleven equivalent CuMg3Ga4Cu5 cuboctahedra. There are four shorter (2.65 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.47–2.55 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Cu and six Ga atoms. All Cu–Cu bond lengths are 2.64 Å. There are four shorter (2.56 Å) and two longer (2.66 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg, six Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to four equivalent Mg, four Cu, and five Ga atoms. The Ga–Ga bond length is 2.71 Å. In the third Ga site, Ga is bonded to twelve equivalent Cu atoms to form GaCu12 cuboctahedra that share faces with twelve equivalent CuMg3Ga4Cu5 cuboctahedra.