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Title: Materials Data on AgBiS2 by Materials Project

Abstract

AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.92 Å) Ag–S bond lengths. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.85 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture ofmore » edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths. In the third S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.92 Å) S–Ag bond lengths. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1173060
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AgBiS2; Ag-Bi-S
OSTI Identifier:
1732314
DOI:
https://doi.org/10.17188/1732314

Citation Formats

The Materials Project. Materials Data on AgBiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732314.
The Materials Project. Materials Data on AgBiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1732314
The Materials Project. 2020. "Materials Data on AgBiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1732314. https://www.osti.gov/servlets/purl/1732314. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732314,
title = {Materials Data on AgBiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.92 Å) Ag–S bond lengths. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.81 Å) and two longer (2.85 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths. In the third S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.81 Å) and one longer (2.92 Å) S–Ag bond lengths. There are two shorter (2.81 Å) and one longer (2.85 Å) S–Bi bond lengths.},
doi = {10.17188/1732314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}