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Title: Materials Data on Cs2CuH12(SO7)2 by Materials Project

Abstract

Cs2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.18 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.62 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.14 Å) Cu–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.36 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to onemore » O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cs1+, one H1+, and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720876
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; Cs2CuH12(SO7)2; Cs-Cu-H-O-S
OSTI Identifier:
1287255
DOI:
10.17188/1287255

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2CuH12(SO7)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1287255.
Persson, Kristin, & Project, Materials. Materials Data on Cs2CuH12(SO7)2 by Materials Project. United States. doi:10.17188/1287255.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Cs2CuH12(SO7)2 by Materials Project". United States. doi:10.17188/1287255. https://www.osti.gov/servlets/purl/1287255. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1287255,
title = {Materials Data on Cs2CuH12(SO7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.18 Å. There are a spread of Cs–O bond distances ranging from 3.07–3.62 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.14 Å) Cu–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.36 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Cs1+, one H1+, and one S6+ atom.},
doi = {10.17188/1287255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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