skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on HgPSe3 by Materials Project

Abstract

HgPSe3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two HgPSe3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.85 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg1+ and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7293
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; HgPSe3; Hg-P-Se
OSTI Identifier:
1287642
DOI:
10.17188/1287642

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HgPSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287642.
Persson, Kristin, & Project, Materials. Materials Data on HgPSe3 by Materials Project. United States. doi:10.17188/1287642.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HgPSe3 by Materials Project". United States. doi:10.17188/1287642. https://www.osti.gov/servlets/purl/1287642. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1287642,
title = {Materials Data on HgPSe3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HgPSe3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two HgPSe3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.85 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg1+ and one P5+ atom.},
doi = {10.17188/1287642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: