U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2Hg3I8 by Materials Project
Abstract
Cs2Hg3I8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.41 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.75–3.03 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.94 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the fourth I1- site, I1- is bonded to three equivalent Cs1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ICs3Hg trigonal pyramids. In the fifth I1- site, I1-more »
- Publication Date:
- Other Number(s):
- mp-540574
- 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-I; Cs2Hg3I8; crystal structure
- OSTI Identifier:
- 1264400
- DOI:
- https://doi.org/10.17188/1264400
Citation Formats
Materials Data on Cs2Hg3I8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264400.
Materials Data on Cs2Hg3I8 by Materials Project. United States. doi:https://doi.org/10.17188/1264400
2020.
"Materials Data on Cs2Hg3I8 by Materials Project". United States. doi:https://doi.org/10.17188/1264400. https://www.osti.gov/servlets/purl/1264400. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1264400,
title = {Materials Data on Cs2Hg3I8 by Materials Project},
abstractNote = {Cs2Hg3I8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.41 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.75–3.03 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.94 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the fourth I1- site, I1- is bonded to three equivalent Cs1+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ICs3Hg trigonal pyramids. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Hg2+ atoms.},
doi = {10.17188/1264400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}