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

Title: Materials Data on Si(Hg2S3)2 by Materials Project

Abstract

Hg4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.57–2.68 Å. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.74 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.56–2.70 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four HgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are six inequivalent S2- sites.more » In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17948
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si(Hg2S3)2; Hg-S-Si
OSTI Identifier:
1192792
DOI:
https://doi.org/10.17188/1192792

Citation Formats

The Materials Project. Materials Data on Si(Hg2S3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192792.
The Materials Project. Materials Data on Si(Hg2S3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192792
The Materials Project. 2020. "Materials Data on Si(Hg2S3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192792. https://www.osti.gov/servlets/purl/1192792. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1192792,
title = {Materials Data on Si(Hg2S3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg4SiS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.57–2.68 Å. In the third Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.74 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.56–2.70 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four HgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded to four Hg2+ atoms to form corner-sharing SHg4 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ atom.},
doi = {10.17188/1192792},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}