U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2Hg6S7 by Materials Project
Abstract
Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.71 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.53–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and four equivalent Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms.
- Publication Date:
- Other Number(s):
- mp-17905
- 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; Cs-Hg-S; Cs2Hg6S7; crystal structure
- OSTI Identifier:
- 1192764
- DOI:
- https://doi.org/10.17188/1192764
Citation Formats
Materials Data on Cs2Hg6S7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192764.
Materials Data on Cs2Hg6S7 by Materials Project. United States. doi:https://doi.org/10.17188/1192764
2020.
"Materials Data on Cs2Hg6S7 by Materials Project". United States. doi:https://doi.org/10.17188/1192764. https://www.osti.gov/servlets/purl/1192764. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1192764,
title = {Materials Data on Cs2Hg6S7 by Materials Project},
abstractNote = {Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.71 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.53–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and four equivalent Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms.},
doi = {10.17188/1192764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}