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Title: Materials Data on Hg3SO6 by Materials Project

Abstract

Hg3O2(SO4) crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–2.97 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Hg–O bond lengths are 2.11 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometrymore » to two equivalent Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-30890
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; Hg3SO6; Hg-O-S
OSTI Identifier:
1205242
DOI:
https://doi.org/10.17188/1205242

Citation Formats

The Materials Project. Materials Data on Hg3SO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205242.
The Materials Project. Materials Data on Hg3SO6 by Materials Project. United States. doi:https://doi.org/10.17188/1205242
The Materials Project. 2020. "Materials Data on Hg3SO6 by Materials Project". United States. doi:https://doi.org/10.17188/1205242. https://www.osti.gov/servlets/purl/1205242. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1205242,
title = {Materials Data on Hg3SO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg3O2(SO4) crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–2.97 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Hg–O bond lengths are 2.11 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.},
doi = {10.17188/1205242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}