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Title: Materials Data on Li2CoNiO4 by Materials Project

Abstract

Li2CoNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.87 Å) and four longer (2.03 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.02 Å) and four longer (2.10 Å) Ni–O bondmore » lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Co4+, and two equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+, two equivalent Co4+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°.« less

Authors:
Publication Date:
Other Number(s):
mp-1222816
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; Li2CoNiO4; Co-Li-Ni-O
OSTI Identifier:
1698953
DOI:
https://doi.org/10.17188/1698953

Citation Formats

The Materials Project. Materials Data on Li2CoNiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698953.
The Materials Project. Materials Data on Li2CoNiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1698953
The Materials Project. 2020. "Materials Data on Li2CoNiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1698953. https://www.osti.gov/servlets/purl/1698953. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698953,
title = {Materials Data on Li2CoNiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CoNiO4 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is two shorter (1.87 Å) and four longer (2.03 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.02 Å) and four longer (2.10 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Co4+, and two equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+, two equivalent Co4+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°.},
doi = {10.17188/1698953},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}