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Title: Materials Data on Sr4Li(RuO4)3 by Materials Project

Abstract

LiSr4(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ru–O bond distances ranging from 1.99–2.03 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range frommore » 17–21°. There are a spread of Ru–O bond distances ranging from 1.91–2.02 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There is four shorter (1.93 Å) and two longer (2.03 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Sr2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ru5+ atoms.« less

Publication Date:
Other Number(s):
mp-1218614
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; Sr4Li(RuO4)3; Li-O-Ru-Sr
OSTI Identifier:
1652027
DOI:
10.17188/1652027

Citation Formats

The Materials Project. Materials Data on Sr4Li(RuO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652027.
The Materials Project. Materials Data on Sr4Li(RuO4)3 by Materials Project. United States. doi:10.17188/1652027.
The Materials Project. 2020. "Materials Data on Sr4Li(RuO4)3 by Materials Project". United States. doi:10.17188/1652027. https://www.osti.gov/servlets/purl/1652027. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1652027,
title = {Materials Data on Sr4Li(RuO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSr4(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ru–O bond distances ranging from 1.99–2.03 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Ru–O bond distances ranging from 1.91–2.02 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There is four shorter (1.93 Å) and two longer (2.03 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Sr2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ru5+ atoms.},
doi = {10.17188/1652027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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