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

Abstract

Hg3S2Cl2 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Hg48S32Cl31 framework. In the Hg48S32Cl31 framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Cl1- atoms to form distorted corner-sharing HgS2Cl3 square pyramids. Both Hg–S bond lengths are 2.45 Å. There are one shorter (2.79 Å) and two longer (3.21 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.54 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing HgS2Cl3 square pyramids. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.35 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging frommore » 2.94–3.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198863
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; Hg3(SCl)2; Cl-Hg-S
OSTI Identifier:
1654902
DOI:
https://doi.org/10.17188/1654902

Citation Formats

The Materials Project. Materials Data on Hg3(SCl)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654902.
The Materials Project. Materials Data on Hg3(SCl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1654902
The Materials Project. 2019. "Materials Data on Hg3(SCl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1654902. https://www.osti.gov/servlets/purl/1654902. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654902,
title = {Materials Data on Hg3(SCl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3S2Cl2 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Hg48S32Cl31 framework. In the Hg48S32Cl31 framework, there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Cl1- atoms to form distorted corner-sharing HgS2Cl3 square pyramids. Both Hg–S bond lengths are 2.45 Å. There are one shorter (2.79 Å) and two longer (3.21 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.44 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.54 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing HgS2Cl3 square pyramids. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.35 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and four Cl1- atoms. Both Hg–S bond lengths are 2.43 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.},
doi = {10.17188/1654902},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}