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Title: Materials Data on Li2TiF6 by Materials Project

Abstract

Li2TiF6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent TiF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are four shorter (2.05 Å) and two longer (2.12 Å) Li–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is four shorter (1.89 Å) and two longer (1.90 Å) Ti–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ti4+ atom.

Publication Date:
Other Number(s):
mp-7603
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2TiF6; F-Li-Ti
OSTI Identifier:
1291602
DOI:
10.17188/1291602

Citation Formats

The Materials Project. Materials Data on Li2TiF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291602.
The Materials Project. Materials Data on Li2TiF6 by Materials Project. United States. doi:10.17188/1291602.
The Materials Project. 2020. "Materials Data on Li2TiF6 by Materials Project". United States. doi:10.17188/1291602. https://www.osti.gov/servlets/purl/1291602. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1291602,
title = {Materials Data on Li2TiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2TiF6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent TiF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are four shorter (2.05 Å) and two longer (2.12 Å) Li–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is four shorter (1.89 Å) and two longer (1.90 Å) Ti–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ti4+ atom.},
doi = {10.17188/1291602},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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