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Title: Materials Data on NaLaF4 by Materials Project

Abstract

NaLaF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.97 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.54 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.43–2.56 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.45–2.50 Å. There are twelve inequivalent F1- sites. In themore » first F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of corner and edge-sharing FNa2La2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two La3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two La3+ atoms. In the fourth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two La3+ atoms. In the sixth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1220826
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; NaLaF4; F-La-Na
OSTI Identifier:
1680997
DOI:
https://doi.org/10.17188/1680997

Citation Formats

The Materials Project. Materials Data on NaLaF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680997.
The Materials Project. Materials Data on NaLaF4 by Materials Project. United States. doi:https://doi.org/10.17188/1680997
The Materials Project. 2020. "Materials Data on NaLaF4 by Materials Project". United States. doi:https://doi.org/10.17188/1680997. https://www.osti.gov/servlets/purl/1680997. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680997,
title = {Materials Data on NaLaF4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLaF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.97 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.54 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.43–2.56 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.45–2.50 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of corner and edge-sharing FNa2La2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two La3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two La3+ atoms. In the fourth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and two La3+ atoms. In the sixth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the seventh F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the eighth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra. In the ninth F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the tenth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra. In the eleventh F1- site, F1- is bonded to two Na1+ and two La3+ atoms to form a mixture of distorted corner and edge-sharing FNa2La2 tetrahedra. In the twelfth F1- site, F1- is bonded to one Na1+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing FNaLa3 tetrahedra.},
doi = {10.17188/1680997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}