Materials Data on MgZn2 by Materials Project

Abstract

MgZn2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with ten MgZn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, faces with three MgZn8 cuboctahedra, and faces with three equivalent ZnMg4Zn8 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.82–2.88 Å. In the second Mg site, Mg is bonded to eight Zn atoms to form distorted MgZn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with ten MgZn8 cuboctahedra, edges with three equivalent MgZn8 cuboctahedra, faces with three MgZn8 cuboctahedra, and faces with three equivalent ZnMg4Zn8 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.77–2.93 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.82–2.96 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.78–3.04 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Mg and eight Zn atoms. There are two shorter (2.81 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent ZnMg4Zn8 cuboctahedra, corners with twelve MgZn8 cuboctahedra, faces with two equivalent ZnMg4Zn8 cuboctahedra, and faces with six MgZn8 cuboctahedra. Both Zn–Zn bond lengths are 3.04 Å.