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

Title: Materials Data on Hg3SbAsS3 by Materials Project

Abstract

Hg3SbAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one As3- and four S2- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and four S2- atoms to form distorted corner-sharing HgAsS4 square pyramids. The Hg–As bond length is 2.55 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.54 Å. The Hg–S bond length is 2.45 Å. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.55 Å. As3- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to five Hg2+ and one Sb3+ atom. In the second S2- site, S2- is bondedmore » in a 3-coordinate geometry to two Hg2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554950
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; Hg3SbAsS3; As-Hg-S-Sb
OSTI Identifier:
1268273
DOI:
10.17188/1268273

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Hg3SbAsS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268273.
Persson, Kristin, & Project, Materials. Materials Data on Hg3SbAsS3 by Materials Project. United States. doi:10.17188/1268273.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Hg3SbAsS3 by Materials Project". United States. doi:10.17188/1268273. https://www.osti.gov/servlets/purl/1268273. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268273,
title = {Materials Data on Hg3SbAsS3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hg3SbAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one As3- and four S2- atoms. The Hg–As bond length is 2.57 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and four S2- atoms to form distorted corner-sharing HgAsS4 square pyramids. The Hg–As bond length is 2.55 Å. There are a spread of Hg–S bond distances ranging from 2.47–3.34 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to one As3- and one S2- atom. The Hg–As bond length is 2.54 Å. The Hg–S bond length is 2.45 Å. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.55 Å. As3- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to five Hg2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Sb3+ atom.},
doi = {10.17188/1268273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: