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Title: Materials Data on Ce3SiN3O2 by Materials Project

Abstract

Ce3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted q6 geometry to six N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.74–2.82 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are two shorter (2.36 Å) and four longer (2.68 Å) Ce–N bond lengths. Both Ce–O bond lengths are 2.53 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All Ce–N bond lengths are 2.65 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.37 Å) and two longer (2.69 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.43–2.71 Å. Si4+ is bonded in a tetrahedral geometry to threemore » N3- and one O2- atom. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ce3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°.« less

Publication Date:
Other Number(s):
mp-1227129
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; Ce3SiN3O2; Ce-N-O-Si
OSTI Identifier:
1707145
DOI:
https://doi.org/10.17188/1707145

Citation Formats

The Materials Project. Materials Data on Ce3SiN3O2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707145.
The Materials Project. Materials Data on Ce3SiN3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1707145
The Materials Project. 2019. "Materials Data on Ce3SiN3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1707145. https://www.osti.gov/servlets/purl/1707145. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1707145,
title = {Materials Data on Ce3SiN3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted q6 geometry to six N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.74–2.82 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are two shorter (2.36 Å) and four longer (2.68 Å) Ce–N bond lengths. Both Ce–O bond lengths are 2.53 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All Ce–N bond lengths are 2.65 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.37 Å) and two longer (2.69 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.43–2.71 Å. Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ce3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°.},
doi = {10.17188/1707145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}