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

Title: Materials Data on CeS4(N2O9)2 by Materials Project

Abstract

Ce(SO4)4(N2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four oxygen molecules, and two Ce(SO4)4 clusters. In each Ce(SO4)4 cluster, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.51 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ 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 S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourth S4+ site, S4+ 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2-more » site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.« less

Publication Date:
Other Number(s):
mp-1182807
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; CeS4(N2O9)2; Ce-N-O-S
OSTI Identifier:
1655361
DOI:
https://doi.org/10.17188/1655361

Citation Formats

The Materials Project. Materials Data on CeS4(N2O9)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655361.
The Materials Project. Materials Data on CeS4(N2O9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655361
The Materials Project. 2019. "Materials Data on CeS4(N2O9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655361. https://www.osti.gov/servlets/purl/1655361. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1655361,
title = {Materials Data on CeS4(N2O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce(SO4)4(N2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four oxygen molecules, and two Ce(SO4)4 clusters. In each Ce(SO4)4 cluster, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.51 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ 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 S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the fourth S4+ site, S4+ 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.},
doi = {10.17188/1655361},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}