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Title: Materials Data on Li(RuO2)2 by Materials Project

Abstract

LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms.more » In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1193147
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; Li(RuO2)2; Li-O-Ru
OSTI Identifier:
1662489
DOI:
https://doi.org/10.17188/1662489

Citation Formats

The Materials Project. Materials Data on Li(RuO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662489.
The Materials Project. Materials Data on Li(RuO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662489
The Materials Project. 2020. "Materials Data on Li(RuO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662489. https://www.osti.gov/servlets/purl/1662489. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1662489,
title = {Materials Data on Li(RuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids.},
doi = {10.17188/1662489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}