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Title: Materials Data on CsGaH24(SO10)2 by Materials Project

Abstract

CsGaH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.34 Å) and six longer (3.49 Å) Cs–O bond lengths. Ga3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ga–O bond lengths are 1.98 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. There is threemore » shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738629
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; CsGaH24(SO10)2; Cs-Ga-H-O-S
OSTI Identifier:
1287890
DOI:
10.17188/1287890

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsGaH24(SO10)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1287890.
Persson, Kristin, & Project, Materials. Materials Data on CsGaH24(SO10)2 by Materials Project. United States. doi:10.17188/1287890.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on CsGaH24(SO10)2 by Materials Project". United States. doi:10.17188/1287890. https://www.osti.gov/servlets/purl/1287890. Pub date:Fri Feb 21 00:00:00 EST 2014
@article{osti_1287890,
title = {Materials Data on CsGaH24(SO10)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsGaH24(SO10)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent SO4 tetrahedra. There are six shorter (3.34 Å) and six longer (3.49 Å) Cs–O bond lengths. Ga3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ga–O bond lengths are 1.98 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a faceface with one CsO12 cuboctahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one S6+ atom.},
doi = {10.17188/1287890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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