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Title: Materials Data on Hg3(SI)2 by Materials Project

Abstract

Hg3S2I2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.48 Å. Both Hg–I bond lengths are 3.18 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–I bond distances ranging from 3.19–3.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three I1- atoms. Both Hg–S bond lengths are 2.47 Å. There are a spread of Hg–I bond distances ranging from 3.08–3.69 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.

Publication Date:
Other Number(s):
mp-29956
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; Hg3(SI)2; Hg-I-S
OSTI Identifier:
1204387
DOI:
https://doi.org/10.17188/1204387

Citation Formats

The Materials Project. Materials Data on Hg3(SI)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204387.
The Materials Project. Materials Data on Hg3(SI)2 by Materials Project. United States. doi:https://doi.org/10.17188/1204387
The Materials Project. 2020. "Materials Data on Hg3(SI)2 by Materials Project". United States. doi:https://doi.org/10.17188/1204387. https://www.osti.gov/servlets/purl/1204387. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1204387,
title = {Materials Data on Hg3(SI)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3S2I2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.48 Å. Both Hg–I bond lengths are 3.18 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–I bond distances ranging from 3.19–3.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three I1- atoms. Both Hg–S bond lengths are 2.47 Å. There are a spread of Hg–I bond distances ranging from 3.08–3.69 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.},
doi = {10.17188/1204387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}