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Title: Materials Data on LiCeF5 by Materials Project

Abstract

LiCeF5 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 1.93–2.47 Å. Ce4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.18–2.80 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Ce4+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ce4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Ce4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ce4+ atoms.

Publication Date:
Other Number(s):
mp-1195868
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; LiCeF5; Ce-F-Li
OSTI Identifier:
1663694
DOI:
https://doi.org/10.17188/1663694

Citation Formats

The Materials Project. Materials Data on LiCeF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663694.
The Materials Project. Materials Data on LiCeF5 by Materials Project. United States. doi:https://doi.org/10.17188/1663694
The Materials Project. 2020. "Materials Data on LiCeF5 by Materials Project". United States. doi:https://doi.org/10.17188/1663694. https://www.osti.gov/servlets/purl/1663694. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1663694,
title = {Materials Data on LiCeF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCeF5 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 1.93–2.47 Å. Ce4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ce–F bond distances ranging from 2.18–2.80 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Ce4+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Ce4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Ce4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ce4+ atoms.},
doi = {10.17188/1663694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}