DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K2CeH2S3O13 by Materials Project

Abstract

K2CeH2S3O13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.48 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–2.87 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.55more » Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.64 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Ce4+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ce4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce4+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce4+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ce4+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1204865
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; K2CeH2S3O13; Ce-H-K-O-S
OSTI Identifier:
1728983
DOI:
https://doi.org/10.17188/1728983

Citation Formats

The Materials Project. Materials Data on K2CeH2S3O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1728983.
The Materials Project. Materials Data on K2CeH2S3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1728983
The Materials Project. 2019. "Materials Data on K2CeH2S3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1728983. https://www.osti.gov/servlets/purl/1728983. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1728983,
title = {Materials Data on K2CeH2S3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CeH2S3O13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.48 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–2.87 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.55 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.64 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Ce4+, and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ce4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce4+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce4+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ce4+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce4+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom.},
doi = {10.17188/1728983},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}