Materials Data on Ag3S by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1717375· OSTI ID:1717375

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1717375
• Report Number(s): mp-1183254
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-S
Ag3S
crystal structure