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Title: Materials Data on Ba2CeC3O9F by Materials Project

Abstract

Ba2CeC3O9F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. There are one shorter (2.76 Å) and two longer (2.91 Å) Ba–F bond lengths. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.50–2.75 Å. The Ce–F bond length is 2.42 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ ismore » bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. F1- is bonded to three equivalent Ba2+ and one Ce3+ atom to form a mixture of distorted edge and corner-sharing FBa3Ce tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6850
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; Ba2CeC3O9F; Ba-C-Ce-F-O
OSTI Identifier:
1284064
DOI:
10.17188/1284064

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2CeC3O9F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284064.
Persson, Kristin, & Project, Materials. Materials Data on Ba2CeC3O9F by Materials Project. United States. doi:10.17188/1284064.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2CeC3O9F by Materials Project". United States. doi:10.17188/1284064. https://www.osti.gov/servlets/purl/1284064. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1284064,
title = {Materials Data on Ba2CeC3O9F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2CeC3O9F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.92 Å. There are one shorter (2.76 Å) and two longer (2.91 Å) Ba–F bond lengths. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.50–2.75 Å. The Ce–F bond length is 2.42 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. F1- is bonded to three equivalent Ba2+ and one Ce3+ atom to form a mixture of distorted edge and corner-sharing FBa3Ce tetrahedra.},
doi = {10.17188/1284064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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