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Title: Materials Data on Y2H16S3O20 by Materials Project

Abstract

Y2H16S3O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.52 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 0.99 Å. In the second 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 (1.69 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. 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+more » is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542271
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; Y2H16S3O20; H-O-S-Y
OSTI Identifier:
1266478
DOI:
10.17188/1266478

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Y2H16S3O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266478.
Persson, Kristin, & Project, Materials. Materials Data on Y2H16S3O20 by Materials Project. United States. doi:10.17188/1266478.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Y2H16S3O20 by Materials Project". United States. doi:10.17188/1266478. https://www.osti.gov/servlets/purl/1266478. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266478,
title = {Materials Data on Y2H16S3O20 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Y2H16S3O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.52 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 0.99 Å. In the second 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 (1.69 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. 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 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms.},
doi = {10.17188/1266478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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