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Title: Materials Data on BaCeC2O6F by Materials Project

Abstract

BaCe(CO3)2F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ba(C1O3)2 sheets oriented in the (0, 0, 1) direction and three BaCe2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. In each Ba(C1O3)2 sheet, Ba2+ is bonded in an octahedral geometry to six O2- atoms. All Ba–O bond lengths are 2.65 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 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one C4+ atom. In each BaCe2C2(O3F)2 sheet, Ba2+ is bonded in a hexagonal planar geometry to six F1- atoms. There are three shorter (3.30 Å) and three longer (3.31 Å) Ba–F bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+more » is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.67 Å. In the second Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.62 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 1.28 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 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.58 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms. In the second F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-649933
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaCeC2O6F; Ba-C-Ce-F-O
OSTI Identifier:
1280932
DOI:
https://doi.org/10.17188/1280932

Citation Formats

The Materials Project. Materials Data on BaCeC2O6F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280932.
The Materials Project. Materials Data on BaCeC2O6F by Materials Project. United States. doi:https://doi.org/10.17188/1280932
The Materials Project. 2020. "Materials Data on BaCeC2O6F by Materials Project". United States. doi:https://doi.org/10.17188/1280932. https://www.osti.gov/servlets/purl/1280932. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280932,
title = {Materials Data on BaCeC2O6F by Materials Project},
author = {The Materials Project},
abstractNote = {BaCe(CO3)2F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ba(C1O3)2 sheets oriented in the (0, 0, 1) direction and three BaCe2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. In each Ba(C1O3)2 sheet, Ba2+ is bonded in an octahedral geometry to six O2- atoms. All Ba–O bond lengths are 2.65 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 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one C4+ atom. In each BaCe2C2(O3F)2 sheet, Ba2+ is bonded in a hexagonal planar geometry to six F1- atoms. There are three shorter (3.30 Å) and three longer (3.31 Å) Ba–F bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.67 Å. In the second Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.62 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 1.28 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 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.58 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms. In the second F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms.},
doi = {10.17188/1280932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}