U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiNiO2 by Materials Project
Abstract
LiNiO2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.01 Å. Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.25 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 OLi3Ni3 octahedra that share corners with six equivalent OLiNi3 tetrahedra, edges with six equivalent OLi3Ni3 octahedra, and edges with three equivalent OLiNi3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form distorted OLiNi3 tetrahedra that share corners with six equivalent OLi3Ni3 octahedra, corners with six equivalent OLiNi3 tetrahedra, and edges with three equivalent OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–60°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-25587
- 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; LiNiO2; Li-Ni-O
- OSTI Identifier:
- 1200779
- DOI:
- https://doi.org/10.17188/1200779
Citation Formats
The Materials Project. Materials Data on LiNiO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200779.
The Materials Project. Materials Data on LiNiO2 by Materials Project. United States. doi:https://doi.org/10.17188/1200779
The Materials Project. 2020.
"Materials Data on LiNiO2 by Materials Project". United States. doi:https://doi.org/10.17188/1200779. https://www.osti.gov/servlets/purl/1200779. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1200779,
title = {Materials Data on LiNiO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNiO2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.01 Å. Ni3+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.25 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 OLi3Ni3 octahedra that share corners with six equivalent OLiNi3 tetrahedra, edges with six equivalent OLi3Ni3 octahedra, and edges with three equivalent OLiNi3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form distorted OLiNi3 tetrahedra that share corners with six equivalent OLi3Ni3 octahedra, corners with six equivalent OLiNi3 tetrahedra, and edges with three equivalent OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–60°.},
doi = {10.17188/1200779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}