Materials Data on Ag3Se by Materials Project

Abstract

Ag3Se is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent Se atoms to form distorted AgAg8Se4 cuboctahedra that share corners with four equivalent SeAg12 cuboctahedra, corners with fourteen AgAg8Se4 cuboctahedra, edges with six equivalent SeAg12 cuboctahedra, edges with twelve AgAg8Se4 cuboctahedra, faces with four equivalent SeAg12 cuboctahedra, and faces with sixteen AgAg8Se4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.94–3.09 Å. All Ag–Se bond lengths are 3.01 Å. In the second Ag site, Ag is bonded to eight Ag and four equivalent Se atoms to form distorted AgAg8Se4 cuboctahedra that share corners with four equivalent SeAg12 cuboctahedra, corners with fourteen AgAg8Se4 cuboctahedra, edges with six equivalent SeAg12 cuboctahedra, edges with twelve AgAg8Se4 cuboctahedra, faces with four equivalent SeAg12 cuboctahedra, and faces with sixteen AgAg8Se4 cuboctahedra. All Ag–Ag bond lengths are 2.96 Å. All Ag–Se bond lengths are 3.01 Å. Se is bonded to twelve Ag atoms to form SeAg12 cuboctahedra that share corners with six equivalent SeAg12 cuboctahedra, corners with twelve AgAg8Se4 cuboctahedra, edges with eighteen AgAg8Se4 cuboctahedra, faces with eight equivalent SeAg12 cuboctahedra, and faces with twelve AgAg8Se4 cuboctahedra.