Materials Data on MgZn by Materials Project

Abstract

MgZn is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.05 Å. There are a spread of Mg–Zn bond distances ranging from 2.83–3.23 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with six equivalent MgMg4Zn8 cuboctahedra, and faces with four equivalent ZnMg8Zn4 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.89–3.13 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent ZnMg8Zn4 cuboctahedra, edges with four equivalent MgMg4Zn8 cuboctahedra, edges with six equivalent ZnMg8Zn4 cuboctahedra, and faces with four equivalent MgMg4Zn8 cuboctahedra. There are two shorter (2.87 Å) and two longer (2.98 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 11-coordinate geometry to seven Mg and four Zn atoms. Both Zn–Zn bond lengths are 2.73 Å.