Materials Data on LiNbCoO4 by Materials Project
Abstract
LiNbCoO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi2NbCo trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-777452
- 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; LiNbCoO4; Co-Li-Nb-O
- OSTI Identifier:
- 1305083
- DOI:
- https://doi.org/10.17188/1305083
Citation Formats
The Materials Project. Materials Data on LiNbCoO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305083.
The Materials Project. Materials Data on LiNbCoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1305083
The Materials Project. 2020.
"Materials Data on LiNbCoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1305083. https://www.osti.gov/servlets/purl/1305083. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1305083,
title = {Materials Data on LiNbCoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNbCoO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi2NbCo trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Co trigonal pyramids.},
doi = {10.17188/1305083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}