U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HfAg2S3 by Materials Project
Abstract
Ag2HfS3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with eight equivalent AgS4 tetrahedra and edges with three equivalent HfS6 octahedra. There are four shorter (2.56 Å) and two longer (2.58 Å) Hf–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.57 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with eight equivalent HfS6 octahedra and corners with two equivalent AgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ag–S bond distances ranging from 2.55–2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Hf4+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHf2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hf4+ and three Ag1+ atoms.
- Publication Date:
- Other Number(s):
- mp-28941
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ag-Hf-S; HfAg2S3; crystal structure
- OSTI Identifier:
- 1203009
- DOI:
- https://doi.org/10.17188/1203009
Citation Formats
Materials Data on HfAg2S3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203009.
Materials Data on HfAg2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1203009
2020.
"Materials Data on HfAg2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1203009. https://www.osti.gov/servlets/purl/1203009. Pub date:Fri Jul 24 04:00:00 UTC 2020
@article{osti_1203009,
title = {Materials Data on HfAg2S3 by Materials Project},
abstractNote = {Ag2HfS3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with eight equivalent AgS4 tetrahedra and edges with three equivalent HfS6 octahedra. There are four shorter (2.56 Å) and two longer (2.58 Å) Hf–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.57 Å) and two longer (2.77 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with eight equivalent HfS6 octahedra and corners with two equivalent AgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ag–S bond distances ranging from 2.55–2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Hf4+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHf2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hf4+ and three Ag1+ atoms.},
doi = {10.17188/1203009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}