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Title: Materials Data on Ba2HgS5 by Materials Project

Abstract

Ba2HgS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.52 Å. Hg2+ is bonded in a distorted linear geometry to four S+1.20- atoms. There are a spread of Hg–S bond distances ranging from 2.37–3.30 Å. There are four inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent S+1.20- atoms. Both S–S bond lengths are 2.09 Å. In the second S+1.20- site, S+1.20- is bonded to four equivalent Ba2+ and one Hg2+ atom to form distorted corner-sharing SBa4Hg trigonal bipyramids. In the third S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Hg2+, and one S+1.20- atom.

Publication Date:
Other Number(s):
mp-1194545
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; Ba2HgS5; Ba-Hg-S
OSTI Identifier:
1759396
DOI:
https://doi.org/10.17188/1759396

Citation Formats

The Materials Project. Materials Data on Ba2HgS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759396.
The Materials Project. Materials Data on Ba2HgS5 by Materials Project. United States. doi:https://doi.org/10.17188/1759396
The Materials Project. 2020. "Materials Data on Ba2HgS5 by Materials Project". United States. doi:https://doi.org/10.17188/1759396. https://www.osti.gov/servlets/purl/1759396. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759396,
title = {Materials Data on Ba2HgS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2HgS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.52 Å. Hg2+ is bonded in a distorted linear geometry to four S+1.20- atoms. There are a spread of Hg–S bond distances ranging from 2.37–3.30 Å. There are four inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent S+1.20- atoms. Both S–S bond lengths are 2.09 Å. In the second S+1.20- site, S+1.20- is bonded to four equivalent Ba2+ and one Hg2+ atom to form distorted corner-sharing SBa4Hg trigonal bipyramids. In the third S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Hg2+, and one S+1.20- atom.},
doi = {10.17188/1759396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}