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Title: Materials Data on CuH8S3O10 by Materials Project

Abstract

CuH8(SO5)2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and four CuH8(SO5)2 clusters. In each CuH8(SO5)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are eight 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 0.99 Å. In the third 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 fourth 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 fifth 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 sixth 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 seventh H1+ site,more » H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.49 Å. In the second S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom.« less

Publication Date:
Other Number(s):
mp-1201234
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; CuH8S3O10; Cu-H-O-S
OSTI Identifier:
1744314
DOI:
https://doi.org/10.17188/1744314

Citation Formats

The Materials Project. Materials Data on CuH8S3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744314.
The Materials Project. Materials Data on CuH8S3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1744314
The Materials Project. 2020. "Materials Data on CuH8S3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1744314. https://www.osti.gov/servlets/purl/1744314. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744314,
title = {Materials Data on CuH8S3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH8(SO5)2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and four CuH8(SO5)2 clusters. In each CuH8(SO5)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.54 Å. There are eight 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 0.99 Å. In the third 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 fourth 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 fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.49 Å. In the second S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom.},
doi = {10.17188/1744314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}