DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiNbO2F by Materials Project

Abstract

LiNbO2F is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. There are one shorter (2.06 Å) and one longer (2.63 Å) Li–F bond lengths. Nb4+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.15 Å) and one longer (2.21 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1222399
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; LiNbO2F; F-Li-Nb-O
OSTI Identifier:
1734332
DOI:
https://doi.org/10.17188/1734332

Citation Formats

The Materials Project. Materials Data on LiNbO2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734332.
The Materials Project. Materials Data on LiNbO2F by Materials Project. United States. doi:https://doi.org/10.17188/1734332
The Materials Project. 2020. "Materials Data on LiNbO2F by Materials Project". United States. doi:https://doi.org/10.17188/1734332. https://www.osti.gov/servlets/purl/1734332. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1734332,
title = {Materials Data on LiNbO2F by Materials Project},
author = {The Materials Project},
abstractNote = {LiNbO2F is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. There are one shorter (2.06 Å) and one longer (2.63 Å) Li–F bond lengths. Nb4+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.15 Å) and one longer (2.21 Å) Nb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms. F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two equivalent Nb4+ atoms.},
doi = {10.17188/1734332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}