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Title: Materials Data on NaLiTm2F8 by Materials Project

Abstract

NaLiTm2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.21–2.54 Å. Li1+ is bonded to six F1- atoms to form distorted corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (1.90 Å) and four longer (2.25 Å) Li–F bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.18–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Tm3+ atoms. In the fifth F1- site, F1- is bonded to onemore » Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1210006
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; NaLiTm2F8; F-Li-Na-Tm
OSTI Identifier:
1676938
DOI:
https://doi.org/10.17188/1676938

Citation Formats

The Materials Project. Materials Data on NaLiTm2F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676938.
The Materials Project. Materials Data on NaLiTm2F8 by Materials Project. United States. doi:https://doi.org/10.17188/1676938
The Materials Project. 2020. "Materials Data on NaLiTm2F8 by Materials Project". United States. doi:https://doi.org/10.17188/1676938. https://www.osti.gov/servlets/purl/1676938. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676938,
title = {Materials Data on NaLiTm2F8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLiTm2F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.21–2.54 Å. Li1+ is bonded to six F1- atoms to form distorted corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (1.90 Å) and four longer (2.25 Å) Li–F bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tm–F bond distances ranging from 2.18–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Tm3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Tm3+ atoms. In the fifth F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing FNaLiTm2 trigonal pyramids.},
doi = {10.17188/1676938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}