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Title: Materials Data on La2CuO4 by Materials Project

Abstract

La2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-19735
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; La2CuO4; Cu-La-O
OSTI Identifier:
1194943
DOI:
https://doi.org/10.17188/1194943

Citation Formats

The Materials Project. Materials Data on La2CuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194943.
The Materials Project. Materials Data on La2CuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1194943
The Materials Project. 2020. "Materials Data on La2CuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1194943. https://www.osti.gov/servlets/purl/1194943. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1194943,
title = {Materials Data on La2CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {La2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1194943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}