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Title: Materials Data on KCeH2S2O9 by Materials Project

Abstract

KCeH2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.83–3.25 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.72 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 two shorter (1.48 Å) and two longer (1.50 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 nine inequivalent O2- sites. In the first O2- site,more » O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Ce3+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-510463
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; KCeH2S2O9; Ce-H-K-O-S
OSTI Identifier:
1262963
DOI:
https://doi.org/10.17188/1262963

Citation Formats

The Materials Project. Materials Data on KCeH2S2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262963.
The Materials Project. Materials Data on KCeH2S2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1262963
The Materials Project. 2020. "Materials Data on KCeH2S2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1262963. https://www.osti.gov/servlets/purl/1262963. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1262963,
title = {Materials Data on KCeH2S2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {KCeH2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.83–3.25 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.72 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 two shorter (1.48 Å) and two longer (1.50 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Ce3+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce3+, and one S6+ atom.},
doi = {10.17188/1262963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}