Materials Data on MgZn by Materials Project

Abstract

MgZn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Zn atoms to form distorted MgMg5Zn7 cuboctahedra that share corners with twelve MgMg5Zn7 cuboctahedra, edges with two equivalent ZnMg7Zn5 cuboctahedra, edges with seven MgMg6Zn6 cuboctahedra, faces with five equivalent ZnMg7Zn5 cuboctahedra, and faces with nine MgMg5Zn7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.12 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–3.09 Å. In the second Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with six equivalent ZnMg7Zn5 cuboctahedra, edges with three equivalent ZnMg7Zn5 cuboctahedra, edges with six MgMg5Zn7 cuboctahedra, faces with three equivalent ZnMg7Zn5 cuboctahedra, and faces with eleven MgMg5Zn7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.09 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–3.09 Å. In the third Mg site, Mg is bonded to seven Mg and five Zn atoms to form distorted MgMg7Zn5 cuboctahedra that share corners with twelve MgMg5Zn7 cuboctahedra, edges with five MgMg5Zn7 cuboctahedra, edges with six equivalent ZnMg7Zn5 cuboctahedra, faces with three equivalent ZnMg7Zn5 cuboctahedra, and faces with ten MgMg5Zn7 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. There are one shorter (2.86 Å) and four longer (2.90 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Mg and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–3.00 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to six Mg and five Zn atoms. There are one shorter (2.71 Å) and two longer (3.00 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to seven Mg and five Zn atoms to form distorted ZnMg7Zn5 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with six equivalent ZnMg7Zn5 cuboctahedra, edges with eleven MgMg5Zn7 cuboctahedra, faces with two equivalent ZnMg7Zn5 cuboctahedra, and faces with eleven MgMg5Zn7 cuboctahedra. Both Zn–Zn bond lengths are 3.00 Å.