Materials Data on MgZn5 by Materials Project

Abstract

MgZn5 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zn atoms to form MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve equivalent ZnMg3Zn9 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen ZnMg3Zn9 cuboctahedra. All Mg–Mg bond lengths are 2.80 Å. All Mg–Zn bond lengths are 2.99 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form ZnMg3Zn9 cuboctahedra that share corners with eighteen ZnMg3Zn9 cuboctahedra, edges with six equivalent MgMg6Zn6 cuboctahedra, edges with twelve ZnMg3Zn9 cuboctahedra, faces with six equivalent MgMg6Zn6 cuboctahedra, and faces with fourteen ZnMg3Zn9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.83 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with eighteen ZnMg3Zn9 cuboctahedra, a faceface with one MgMg6Zn6 cuboctahedra, and faces with nineteen ZnMg3Zn9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.85 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with eighteen ZnMg3Zn9 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, and faces with twenty ZnMg3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.80 Å.