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Title: Materials Data on Li2Ta2(OF2)3 by Materials Project

Abstract

Li2Ta2(OF2)3 crystallizes in the trigonal P3_121 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 1.89–2.27 Å. Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ta–O bond distances ranging from 1.90–1.94 Å. There are a spread of Ta–F bond distances ranging from 1.98–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ta5+ atom.

Publication Date:
Other Number(s):
mp-561011
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; Li2Ta2(OF2)3; F-Li-O-Ta
OSTI Identifier:
1271770
DOI:
https://doi.org/10.17188/1271770

Citation Formats

The Materials Project. Materials Data on Li2Ta2(OF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271770.
The Materials Project. Materials Data on Li2Ta2(OF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1271770
The Materials Project. 2020. "Materials Data on Li2Ta2(OF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1271770. https://www.osti.gov/servlets/purl/1271770. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271770,
title = {Materials Data on Li2Ta2(OF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ta2(OF2)3 crystallizes in the trigonal P3_121 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 1.89–2.27 Å. Ta5+ is bonded to three O2- and three F1- atoms to form corner-sharing TaO3F3 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ta–O bond distances ranging from 1.90–1.94 Å. There are a spread of Ta–F bond distances ranging from 1.98–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Ta5+ atom.},
doi = {10.17188/1271770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}