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Title: Materials Data on Ba2Li(CuO2)3 by Materials Project

Abstract

LiBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.41 Å) Li–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Ba2+, and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded to onemore » Li1+, three Ba2+, and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LiCu2 octahedra. The corner-sharing octahedra tilt angles range from 35–70°.« less

Publication Date:
Other Number(s):
mp-18713
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; Ba2Li(CuO2)3; Ba-Cu-Li-O
OSTI Identifier:
1193363
DOI:
https://doi.org/10.17188/1193363

Citation Formats

The Materials Project. Materials Data on Ba2Li(CuO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193363.
The Materials Project. Materials Data on Ba2Li(CuO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1193363
The Materials Project. 2020. "Materials Data on Ba2Li(CuO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1193363. https://www.osti.gov/servlets/purl/1193363. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1193363,
title = {Materials Data on Ba2Li(CuO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.41 Å) Li–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three Ba2+, and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded to one Li1+, three Ba2+, and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa3LiCu2 octahedra. The corner-sharing octahedra tilt angles range from 35–70°.},
doi = {10.17188/1193363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}