U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AgBiS2 by Materials Project
Abstract
AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.85 Å) Ag–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.85 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form SAg2Bi4 octahedra that share corners with six equivalent SAg2Bi4 octahedra and edges with twelve SAg4Bi2 octahedra. The corner-sharing octahedralmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-985828
- 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:
- 1316754
- DOI:
- https://doi.org/10.17188/1316754
Citation Formats
The Materials Project. Materials Data on AgBiS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1316754.
The Materials Project. Materials Data on AgBiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1316754
The Materials Project. 2020.
"Materials Data on AgBiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1316754. https://www.osti.gov/servlets/purl/1316754. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1316754,
title = {Materials Data on AgBiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.85 Å) Ag–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.85 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi3+ atoms to form SAg2Bi4 octahedra that share corners with six equivalent SAg2Bi4 octahedra and edges with twelve SAg4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1316754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}