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Title: Materials Data on La2TiNiO6 by Materials Project

Abstract

La2TiNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Ni2+ atom.

Publication Date:
Other Number(s):
mp-1211325
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; La2TiNiO6; La-Ni-O-Ti
OSTI Identifier:
1687414
DOI:
https://doi.org/10.17188/1687414

Citation Formats

The Materials Project. Materials Data on La2TiNiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687414.
The Materials Project. Materials Data on La2TiNiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1687414
The Materials Project. 2020. "Materials Data on La2TiNiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1687414. https://www.osti.gov/servlets/purl/1687414. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1687414,
title = {Materials Data on La2TiNiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {La2TiNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Ni2+ atom.},
doi = {10.17188/1687414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}