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Title: Materials Data on LiThF5 by Materials Project

Abstract

LiThF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Th4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Th4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1196169
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; LiThF5; F-Li-Th
OSTI Identifier:
1744363
DOI:
https://doi.org/10.17188/1744363

Citation Formats

The Materials Project. Materials Data on LiThF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744363.
The Materials Project. Materials Data on LiThF5 by Materials Project. United States. doi:https://doi.org/10.17188/1744363
The Materials Project. 2020. "Materials Data on LiThF5 by Materials Project". United States. doi:https://doi.org/10.17188/1744363. https://www.osti.gov/servlets/purl/1744363. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744363,
title = {Materials Data on LiThF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiThF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Th4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Th4+ atoms.},
doi = {10.17188/1744363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}