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Title: Materials Data on Ba5Ce4ZrO15 by Materials Project

Abstract

Ba5Ce4ZrO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with three equivalent CeO6 octahedra and corners with three equivalent ZrO6 octahedra.more » The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ce–O bond distances ranging from 2.24–2.29 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are four shorter (2.24 Å) and two longer (2.25 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. All Ce–O bond lengths are 2.28 Å. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ce–O bond distances ranging from 2.24–2.26 Å. In the fifth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are four shorter (2.24 Å) and two longer (2.25 Å) Ce–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 2.14–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ce4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228741
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; Ba5Ce4ZrO15; Ba-Ce-O-Zr
OSTI Identifier:
1651952
DOI:
https://doi.org/10.17188/1651952

Citation Formats

The Materials Project. Materials Data on Ba5Ce4ZrO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651952.
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The Materials Project. Materials Data on Ba5Ce4ZrO15 by Materials Project. United States. doi:https://doi.org/10.17188/1651952
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The Materials Project. 2020. "Materials Data on Ba5Ce4ZrO15 by Materials Project". United States. doi:https://doi.org/10.17188/1651952. https://www.osti.gov/servlets/purl/1651952. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1651952,
title = {Materials Data on Ba5Ce4ZrO15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Ce4ZrO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.15 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. There are five inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with three equivalent CeO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Ce–O bond distances ranging from 2.24–2.29 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are four shorter (2.24 Å) and two longer (2.25 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. All Ce–O bond lengths are 2.28 Å. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ce–O bond distances ranging from 2.24–2.26 Å. In the fifth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are four shorter (2.24 Å) and two longer (2.25 Å) Ce–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Zr–O bond distances ranging from 2.14–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ce4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ce4+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ce4+, and one Zr4+ atom.},
doi = {10.17188/1651952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1651952
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