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Title: Materials Data on Ba3LaRu2O9 by Materials Project

Abstract

Ba3LaRu2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent LaO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (3.00 Å) and six longer (3.01 Å) Ba–O bond lengths. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All La–O bond lengths are 2.34 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ru+4.50+ atom.« less

Publication Date:
Other Number(s):
mp-558624
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; Ba3LaRu2O9; Ba-La-O-Ru
OSTI Identifier:
1270427
DOI:
10.17188/1270427

Citation Formats

The Materials Project. Materials Data on Ba3LaRu2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270427.
The Materials Project. Materials Data on Ba3LaRu2O9 by Materials Project. United States. doi:10.17188/1270427.
The Materials Project. 2020. "Materials Data on Ba3LaRu2O9 by Materials Project". United States. doi:10.17188/1270427. https://www.osti.gov/servlets/purl/1270427. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270427,
title = {Materials Data on Ba3LaRu2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3LaRu2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent LaO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (3.00 Å) and six longer (3.01 Å) Ba–O bond lengths. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All La–O bond lengths are 2.34 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ru+4.50+ atom.},
doi = {10.17188/1270427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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