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

Abstract

CeB3O6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.81 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.58 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. Inmore » the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555610
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:
1268905
DOI:
10.17188/1268905

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ce(BO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268905.
Persson, Kristin, & Project, Materials. Materials Data on Ce(BO2)3 by Materials Project. United States. doi:10.17188/1268905.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ce(BO2)3 by Materials Project". United States. doi:10.17188/1268905. https://www.osti.gov/servlets/purl/1268905. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268905,
title = {Materials Data on Ce(BO2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CeB3O6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.81 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.58 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two equivalent B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms.},
doi = {10.17188/1268905},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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