U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HgPS3 by Materials Project
Abstract
HgPS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgPS3 sheet oriented in the (0, 0, 1) direction. Hg1+ is bonded to four S2- atoms to form distorted edge-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-27178
- 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; Hg-P-S; HgPS3; crystal structure
- OSTI Identifier:
- 1201388
- DOI:
- https://doi.org/10.17188/1201388
Citation Formats
Materials Data on HgPS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201388.
Materials Data on HgPS3 by Materials Project. United States. doi:https://doi.org/10.17188/1201388
2020.
"Materials Data on HgPS3 by Materials Project". United States. doi:https://doi.org/10.17188/1201388. https://www.osti.gov/servlets/purl/1201388. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1201388,
title = {Materials Data on HgPS3 by Materials Project},
abstractNote = {HgPS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgPS3 sheet oriented in the (0, 0, 1) direction. Hg1+ is bonded to four S2- atoms to form distorted edge-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom.},
doi = {10.17188/1201388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}