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Title: 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; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; HgPS3; Hg-P-S
OSTI Identifier:
1201388
DOI:
https://doi.org/10.17188/1201388

Citation Formats

The Materials Project. Materials Data on HgPS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201388.
The Materials Project. Materials Data on HgPS3 by Materials Project. United States. doi:https://doi.org/10.17188/1201388
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1201388,
title = {Materials Data on HgPS3 by Materials Project},
author = {The 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}
}