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Title: Materials Data on La2Ni2O5 by Materials Project

Abstract

La2Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-19073
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La2Ni2O5; La-Ni-O
OSTI Identifier:
1193857
DOI:
https://doi.org/10.17188/1193857

Citation Formats

The Materials Project. Materials Data on La2Ni2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193857.
The Materials Project. Materials Data on La2Ni2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1193857
The Materials Project. 2020. "Materials Data on La2Ni2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1193857. https://www.osti.gov/servlets/purl/1193857. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1193857,
title = {Materials Data on La2Ni2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms.},
doi = {10.17188/1193857},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}