Materials Data on NaLiV2O6 by Materials Project
Abstract
LiNaV2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221048
- 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; NaLiV2O6; Li-Na-O-V
- OSTI Identifier:
- 1754357
- DOI:
- https://doi.org/10.17188/1754357
Citation Formats
The Materials Project. Materials Data on NaLiV2O6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1754357.
The Materials Project. Materials Data on NaLiV2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1754357
The Materials Project. 2020.
"Materials Data on NaLiV2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1754357. https://www.osti.gov/servlets/purl/1754357. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1754357,
title = {Materials Data on NaLiV2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNaV2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Li–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.},
doi = {10.17188/1754357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}