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Title: Materials Data on NaLiY2F8 by Materials Project

Abstract

LiNaY2F8 crystallizes in the orthorhombic Cmcm 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 2.24–2.56 Å. Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (1.93 Å) and four longer (2.26 Å) Li–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.47 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing FNaLiY2 trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Y3+ atoms.

Publication Date:
Other Number(s):
mp-558597
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; NaLiY2F8; F-Li-Na-Y
OSTI Identifier:
1270413
DOI:
10.17188/1270413

Citation Formats

The Materials Project. Materials Data on NaLiY2F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270413.
The Materials Project. Materials Data on NaLiY2F8 by Materials Project. United States. doi:10.17188/1270413.
The Materials Project. 2020. "Materials Data on NaLiY2F8 by Materials Project". United States. doi:10.17188/1270413. https://www.osti.gov/servlets/purl/1270413. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1270413,
title = {Materials Data on NaLiY2F8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNaY2F8 crystallizes in the orthorhombic Cmcm 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 2.24–2.56 Å. Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (1.93 Å) and four longer (2.26 Å) Li–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.47 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to one Na1+, one Li1+, and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing FNaLiY2 trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Y3+ atoms.},
doi = {10.17188/1270413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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