Materials Data on MgZn2 by Materials Project

Abstract

MgZn2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen equivalent ZnMg3Zn9 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Zn bond lengths are 2.91 Å. Zn is bonded to three equivalent Mg and nine equivalent Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with seven equivalent MgMg6Zn6 cuboctahedra, and faces with thirteen equivalent ZnMg3Zn9 cuboctahedra. There are three shorter (2.70 Å) and six longer (2.99 Å) Zn–Zn bond lengths.