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Title: Materials Data on LiLa2RuO6 by Materials Project

Abstract

La2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent La3+, and one Ru5+ atom to form distorted corner-sharing OLiLa2Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Ru5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6644
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; LiLa2RuO6; La-Li-O-Ru
OSTI Identifier:
1281458
DOI:
10.17188/1281458

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiLa2RuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281458.
Persson, Kristin, & Project, Materials. Materials Data on LiLa2RuO6 by Materials Project. United States. doi:10.17188/1281458.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiLa2RuO6 by Materials Project". United States. doi:10.17188/1281458. https://www.osti.gov/servlets/purl/1281458. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1281458,
title = {Materials Data on LiLa2RuO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {La2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.77 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent La3+, and one Ru5+ atom to form distorted corner-sharing OLiLa2Ru tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Ru5+ atom.},
doi = {10.17188/1281458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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