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Title: Materials Data on Hg3H4S2O11 by Materials Project

Abstract

Hg3H2(SO5)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two Hg3H2(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Hg3H2(SO5)2 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.22–2.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Hg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of S–O bond distances ranging from 1.48–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120more » degrees geometry to one Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721053
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; Hg3H4S2O11; H-Hg-O-S
OSTI Identifier:
1287300
DOI:
10.17188/1287300

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Hg3H4S2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287300.
Persson, Kristin, & Project, Materials. Materials Data on Hg3H4S2O11 by Materials Project. United States. doi:10.17188/1287300.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Hg3H4S2O11 by Materials Project". United States. doi:10.17188/1287300. https://www.osti.gov/servlets/purl/1287300. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1287300,
title = {Materials Data on Hg3H4S2O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hg3H2(SO5)2H2O crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four water molecules and two Hg3H2(SO5)2 sheets oriented in the (0, 0, 1) direction. In each Hg3H2(SO5)2 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.22–2.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Hg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of S–O bond distances ranging from 1.48–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.},
doi = {10.17188/1287300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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