U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-18713
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Cu-Li-O; Ba2Li(CuO2)3; crystal structure
- OSTI Identifier:
- 1193363
- DOI:
- https://doi.org/10.17188/1193363
Citation Formats
Materials Data on Ba2Li(CuO2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193363.
Materials Data on Ba2Li(CuO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1193363
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},
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 = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}