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Title: Materials Data on Cs2Hg3H2I8O by Materials Project

Abstract

Cs2Hg3H2OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one O2- and eight I1- atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–I bond distances ranging from 4.10–4.44 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.76–2.95 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.75 Å) and two longer (3.02 Å) Hg–I bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalentmore » Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1105928
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; Cs2Hg3H2I8O; Cs-H-Hg-I-O
OSTI Identifier:
1731225
DOI:
https://doi.org/10.17188/1731225

Citation Formats

The Materials Project. Materials Data on Cs2Hg3H2I8O by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1731225.
The Materials Project. Materials Data on Cs2Hg3H2I8O by Materials Project. United States. doi:https://doi.org/10.17188/1731225
The Materials Project. 2018. "Materials Data on Cs2Hg3H2I8O by Materials Project". United States. doi:https://doi.org/10.17188/1731225. https://www.osti.gov/servlets/purl/1731225. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1731225,
title = {Materials Data on Cs2Hg3H2I8O by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Hg3H2OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one O2- and eight I1- atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–I bond distances ranging from 4.10–4.44 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.76–2.95 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.75 Å) and two longer (3.02 Å) Hg–I bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom.},
doi = {10.17188/1731225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}