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Title: Materials Data on LiTiNF6 by Materials Project

Abstract

LiTiNF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.82–2.10 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.80 Å. In the second N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+, one Ti4+, and one N1+more » atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one N1+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200267
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; LiTiNF6; F-Li-N-Ti
OSTI Identifier:
1685188
DOI:
https://doi.org/10.17188/1685188

Citation Formats

The Materials Project. Materials Data on LiTiNF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685188.
The Materials Project. Materials Data on LiTiNF6 by Materials Project. United States. doi:https://doi.org/10.17188/1685188
The Materials Project. 2020. "Materials Data on LiTiNF6 by Materials Project". United States. doi:https://doi.org/10.17188/1685188. https://www.osti.gov/servlets/purl/1685188. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1685188,
title = {Materials Data on LiTiNF6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiNF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.29 Å. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.82–2.10 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.80 Å. In the second N1+ site, N1+ is bonded in a linear geometry to two equivalent F1- atoms. Both N–F bond lengths are 1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ti4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+, one Ti4+, and one N1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one N1+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ti4+ atom.},
doi = {10.17188/1685188},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}