Materials Data on Li2NbOF5 by Materials Project
Abstract
Li2NbOF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.03–2.09 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.00–2.15 Å. O2- is bonded in a 3-coordinatemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-756639
- 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; Li2NbOF5; F-Li-Nb-O
- OSTI Identifier:
- 1290578
- DOI:
- https://doi.org/10.17188/1290578
Citation Formats
The Materials Project. Materials Data on Li2NbOF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290578.
The Materials Project. Materials Data on Li2NbOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1290578
The Materials Project. 2020.
"Materials Data on Li2NbOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1290578. https://www.osti.gov/servlets/purl/1290578. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290578,
title = {Materials Data on Li2NbOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NbOF5 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six equivalent NbOF5 octahedra and edges with three equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. The Li–O bond length is 2.12 Å. There are a spread of Li–F bond distances ranging from 2.03–2.09 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.00–2.15 Å. O2- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Nb5+ atom.},
doi = {10.17188/1290578},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}