Materials Data on Ag3S by Materials Project

Abstract

Ag2SAg is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.89–3.02 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. In the second Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. Both Ag–Ag bond lengths are 2.89 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. In the third Ag site, Ag is bonded to eight Ag and four equivalent S atoms to form distorted AgAg8S4 cuboctahedra that share corners with four equivalent SAg12 cuboctahedra, corners with fourteen AgAg8S4 cuboctahedra, edges with six equivalent SAg12 cuboctahedra, edges with twelve AgAg8S4 cuboctahedra, faces with four equivalent SAg12 cuboctahedra, and faces with sixteen AgAg8S4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.89–3.02 Å. There are two shorter (2.91 Å) and two longer (2.99 Å) Ag–S bond lengths. S is bonded to twelve Ag atoms to form SAg12 cuboctahedra that share corners with six equivalent SAg12 cuboctahedra, corners with twelve AgAg8S4 cuboctahedra, edges with eighteen AgAg8S4 cuboctahedra, faces with eight equivalent SAg12 cuboctahedra, and faces with twelve AgAg8S4 cuboctahedra.