Materials Data on Mg2Zn by Materials Project

Abstract

Mg2Zn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Zn atoms to form distorted MgMg3Zn3 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent ZnMg3Zn9 cuboctahedra, edges with twelve MgMg3Zn3 cuboctahedra, a faceface with one MgMg12 cuboctahedra, and a faceface with one ZnMg3Zn9 cuboctahedra. All Mg–Mg bond lengths are 3.28 Å. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ZnMg3Zn9 cuboctahedra, corners with eighteen MgMg3Zn3 cuboctahedra, edges with eighteen MgMg3Zn3 cuboctahedra, a faceface with one ZnMg3Zn9 cuboctahedra, and faces with thirteen MgMg3Zn3 cuboctahedra. There are six shorter (3.05 Å) and three longer (3.26 Å) Mg–Mg bond lengths. Zn is bonded to three equivalent Mg and nine equivalent Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent ZnMg3Zn9 cuboctahedra, corners with eighteen MgMg3Zn3 cuboctahedra, edges with six equivalent MgMg3Zn3 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with two MgMg3Zn3 cuboctahedra, and faces with twelve equivalent ZnMg3Zn9 cuboctahedra. There are three shorter (2.71 Å) and six longer (3.05 Å) Zn–Zn bond lengths.