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Title: Materials Data on CeSiBO5 by Materials Project

Abstract

CeBSiO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.75 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+, one B3+, andmore » one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-22225
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; CeSiBO5; B-Ce-O-Si
OSTI Identifier:
1197441
DOI:
10.17188/1197441

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CeSiBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197441.
Persson, Kristin, & Project, Materials. Materials Data on CeSiBO5 by Materials Project. United States. doi:10.17188/1197441.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CeSiBO5 by Materials Project". United States. doi:10.17188/1197441. https://www.osti.gov/servlets/purl/1197441. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197441,
title = {Materials Data on CeSiBO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CeBSiO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.75 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce3+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one Si4+ atom.},
doi = {10.17188/1197441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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