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Title: Materials Data on LiNiO2 by Materials Project

Abstract

LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Ni–O bond distances ranging from 1.91–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form edge-sharing OLi3Ni3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ni3+ atoms.

Publication Date:
Other Number(s):
mp-1176588
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; LiNiO2; Li-Ni-O
OSTI Identifier:
1676820
DOI:
https://doi.org/10.17188/1676820

Citation Formats

The Materials Project. Materials Data on LiNiO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676820.
The Materials Project. Materials Data on LiNiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1676820
The Materials Project. 2020. "Materials Data on LiNiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1676820. https://www.osti.gov/servlets/purl/1676820. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676820,
title = {Materials Data on LiNiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNiO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Ni–O bond distances ranging from 1.91–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form edge-sharing OLi3Ni3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ni3+ atoms.},
doi = {10.17188/1676820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Works referenced in this record:

Properties of LiNiO2 cathode and graphite anode in N-methyl-N-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide
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Low temperature synthesis of LiNiO2@LiCoO2 as cathode materials for lithium ion batteries
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