Materials Data on GaAg3 by Materials Project

Abstract

Ag3Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent GaGa6Ag6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent GaGa6Ag6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to nine Ag and three equivalent Ga atoms to form AgGa3Ag9 cuboctahedra that share corners with eighteen equivalent AgGa3Ag9 cuboctahedra, edges with six equivalent GaGa6Ag6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, faces with six equivalent GaGa6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.96 Å. All Ag–Ga bond lengths are 2.83 Å. Ga is bonded to six equivalent Ag and six equivalent Ga atoms to form GaGa6Ag6 cuboctahedra that share corners with six equivalent GaGa6Ag6 cuboctahedra, corners with twelve equivalent AgAg12 cuboctahedra, edges with six equivalent GaGa6Ag6 cuboctahedra, edges with twelve equivalent AgGa3Ag9 cuboctahedra, faces with six equivalent GaGa6Ag6 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å.