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Title: Materials Data on Ba17U11O42 by Materials Project

Abstract

Ba17U11O42 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.36 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.57 Å) andmore » two longer (2.58 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ba–O bond distances ranging from 2.57–2.60 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.33 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.26 Å. There are six inequivalent U+4.55+ sites. In the first U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are two shorter (2.03 Å) and four longer (2.32 Å) U–O bond lengths. In the second U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.27 Å. In the third U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of U–O bond distances ranging from 2.05–2.35 Å. In the fourth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.26 Å. In the fifth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of U–O bond distances ranging from 2.05–2.34 Å. In the sixth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of U–O bond distances ranging from 2.08–2.31 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.55+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms.« less

Publication Date:
Other Number(s):
mp-759291
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; Ba17U11O42; Ba-O-U
OSTI Identifier:
1291382
DOI:
10.17188/1291382

Citation Formats

The Materials Project. Materials Data on Ba17U11O42 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291382.
The Materials Project. Materials Data on Ba17U11O42 by Materials Project. United States. doi:10.17188/1291382.
The Materials Project. 2020. "Materials Data on Ba17U11O42 by Materials Project". United States. doi:10.17188/1291382. https://www.osti.gov/servlets/purl/1291382. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291382,
title = {Materials Data on Ba17U11O42 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba17U11O42 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.36 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.57 Å) and two longer (2.58 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ba–O bond distances ranging from 2.57–2.60 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.33 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.26 Å. There are six inequivalent U+4.55+ sites. In the first U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are two shorter (2.03 Å) and four longer (2.32 Å) U–O bond lengths. In the second U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.27 Å. In the third U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of U–O bond distances ranging from 2.05–2.35 Å. In the fourth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.26 Å. In the fifth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of U–O bond distances ranging from 2.05–2.34 Å. In the sixth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of U–O bond distances ranging from 2.08–2.31 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.55+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms.},
doi = {10.17188/1291382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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