U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaHfS3 by Materials Project
Abstract
BaHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.44–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom.
- Publication Date:
- Other Number(s):
- mp-998419
- 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; Ba-Hf-S; BaHfS3; crystal structure
- OSTI Identifier:
- 1317326
- DOI:
- https://doi.org/10.17188/1317326
Citation Formats
Materials Data on BaHfS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317326.
Materials Data on BaHfS3 by Materials Project. United States. doi:https://doi.org/10.17188/1317326
2020.
"Materials Data on BaHfS3 by Materials Project". United States. doi:https://doi.org/10.17188/1317326. https://www.osti.gov/servlets/purl/1317326. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1317326,
title = {Materials Data on BaHfS3 by Materials Project},
abstractNote = {BaHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.44–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Hf4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Hf4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom.},
doi = {10.17188/1317326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}