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Title: Materials Data on Na2LiBe2F7 by Materials Project

Abstract

Na2LiBe2F7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.70 Å. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BeF4 tetrahedra. All Li–F bond lengths are 1.87 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with two equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.62 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Be2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one Be2+ atom.

Publication Date:
Other Number(s):
mp-12240
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; Na2LiBe2F7; Be-F-Li-Na
OSTI Identifier:
1188663
DOI:
https://doi.org/10.17188/1188663

Citation Formats

The Materials Project. Materials Data on Na2LiBe2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188663.
The Materials Project. Materials Data on Na2LiBe2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1188663
The Materials Project. 2020. "Materials Data on Na2LiBe2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1188663. https://www.osti.gov/servlets/purl/1188663. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1188663,
title = {Materials Data on Na2LiBe2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2LiBe2F7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.70 Å. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BeF4 tetrahedra. All Li–F bond lengths are 1.87 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with two equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.53–1.62 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Be2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one Be2+ atom.},
doi = {10.17188/1188663},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}