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Title: Materials Data on Na3Ce2C4O12F by Materials Project

Abstract

Na3Ce2C4O12F crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.56 Å) and six longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.52 Å) and six longer (2.66 Å) Ce–O bond lengths. The Ce–F bond length is 2.40 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Ce3+, and one C4+ atom. In the second O2- site, O2- ismore » bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one C4+ atom. F1- is bonded in a distorted linear geometry to two equivalent Ce3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556236
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; Na3Ce2C4O12F; C-Ce-F-Na-O
OSTI Identifier:
1269244
DOI:
10.17188/1269244

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3Ce2C4O12F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269244.
Persson, Kristin, & Project, Materials. Materials Data on Na3Ce2C4O12F by Materials Project. United States. doi:10.17188/1269244.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3Ce2C4O12F by Materials Project". United States. doi:10.17188/1269244. https://www.osti.gov/servlets/purl/1269244. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269244,
title = {Materials Data on Na3Ce2C4O12F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3Ce2C4O12F crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.56 Å) and six longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.52 Å) and six longer (2.66 Å) Ce–O bond lengths. The Ce–F bond length is 2.40 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one C4+ atom. F1- is bonded in a distorted linear geometry to two equivalent Ce3+ atoms.},
doi = {10.17188/1269244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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