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Title: Materials Data on LiLa4CuO8 by Materials Project

Abstract

LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.46 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry tomore » five La3+ and one Cu3+ atom. In the third O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.« less

Publication Date:
Other Number(s):
mp-21496
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; LiLa4CuO8; Cu-La-Li-O
OSTI Identifier:
1196949
DOI:
https://doi.org/10.17188/1196949

Citation Formats

The Materials Project. Materials Data on LiLa4CuO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196949.
The Materials Project. Materials Data on LiLa4CuO8 by Materials Project. United States. doi:https://doi.org/10.17188/1196949
The Materials Project. 2020. "Materials Data on LiLa4CuO8 by Materials Project". United States. doi:https://doi.org/10.17188/1196949. https://www.osti.gov/servlets/purl/1196949. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1196949,
title = {Materials Data on LiLa4CuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.37 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.46 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the third O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.},
doi = {10.17188/1196949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}