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Title: Materials Data on Ce(BO2)3 by Materials Project

Abstract

CeB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two B3+ atoms.

Publication Date:
Other Number(s):
mp-20376
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; Ce(BO2)3; B-Ce-O
OSTI Identifier:
1195494
DOI:
https://doi.org/10.17188/1195494

Citation Formats

The Materials Project. Materials Data on Ce(BO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195494.
The Materials Project. Materials Data on Ce(BO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1195494
The Materials Project. 2020. "Materials Data on Ce(BO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1195494. https://www.osti.gov/servlets/purl/1195494. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1195494,
title = {Materials Data on Ce(BO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CeB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two B3+ atoms.},
doi = {10.17188/1195494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}