Materials Data on Zn3Ag by Materials Project

Abstract

AgZn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Ag and six equivalent Zn atoms to form distorted AgZn6Ag6 cuboctahedra that share corners with six equivalent AgZn6Ag6 cuboctahedra, corners with twelve equivalent ZnZn12 cuboctahedra, edges with six equivalent AgZn6Ag6 cuboctahedra, edges with twelve equivalent ZnZn9Ag3 cuboctahedra, faces with six equivalent AgZn6Ag6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Ag–Ag bond lengths are 2.89 Å. All Ag–Zn bond lengths are 2.79 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent ZnZn12 cuboctahedra, corners with twelve equivalent AgZn6Ag6 cuboctahedra, edges with eighteen ZnZn12 cuboctahedra, faces with two equivalent AgZn6Ag6 cuboctahedra, and faces with eighteen ZnZn12 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to three equivalent Ag and nine Zn atoms to form distorted ZnZn9Ag3 cuboctahedra that share corners with eighteen equivalent ZnZn9Ag3 cuboctahedra, edges with six equivalent AgZn6Ag6 cuboctahedra, edges with twelve ZnZn12 cuboctahedra, faces with six equivalent AgZn6Ag6 cuboctahedra, and faces with fourteen ZnZn12 cuboctahedra. All Zn–Zn bond lengths are 2.89 Å.