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Title: Materials Data on LaTiNiO4 by Materials Project

Abstract

LaTiNiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.75 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.60 Å. Ni1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NiO4 trigonal pyramids. All Ni–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ti4+ and four equivalent Ni1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1147531
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; LaTiNiO4; La-Ni-O-Ti
OSTI Identifier:
1654177
DOI:
https://doi.org/10.17188/1654177

Citation Formats

The Materials Project. Materials Data on LaTiNiO4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1654177.
The Materials Project. Materials Data on LaTiNiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1654177
The Materials Project. 2018. "Materials Data on LaTiNiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1654177. https://www.osti.gov/servlets/purl/1654177. Pub date:Thu Dec 27 00:00:00 EST 2018
@article{osti_1654177,
title = {Materials Data on LaTiNiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LaTiNiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.75 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.60 Å. Ni1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NiO4 trigonal pyramids. All Ni–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ti4+ and four equivalent Ni1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1654177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {12}
}