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Title: Materials Data on NaLiBeF4 by Materials Project

Abstract

NaLiBeF4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent LiF6 octahedra, corners with four equivalent BeF4 tetrahedra, edges with two equivalent LiF6 octahedra, and an edgeedge with one BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Na–F bond distances ranging from 2.26–2.46 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with two equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent NaF6 octahedra, an edgeedge with one NaF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Be–F bond distances rangingmore » from 1.55–1.59 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded to one Na1+, two equivalent Li1+, and one Be2+ atom to form distorted corner-sharing FNaLi2Be trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Li1+, and one Be2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1209980
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaLiBeF4; Be-F-Li-Na
OSTI Identifier:
1747817
DOI:
https://doi.org/10.17188/1747817

Citation Formats

The Materials Project. Materials Data on NaLiBeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747817.
The Materials Project. Materials Data on NaLiBeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1747817
The Materials Project. 2020. "Materials Data on NaLiBeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1747817. https://www.osti.gov/servlets/purl/1747817. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747817,
title = {Materials Data on NaLiBeF4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLiBeF4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent LiF6 octahedra, corners with four equivalent BeF4 tetrahedra, edges with two equivalent LiF6 octahedra, and an edgeedge with one BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Na–F bond distances ranging from 2.26–2.46 Å. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with two equivalent BeF4 tetrahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent BeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent NaF6 octahedra, an edgeedge with one NaF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Be–F bond distances ranging from 1.55–1.59 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Be2+ atom. In the second F1- site, F1- is bonded to one Na1+, two equivalent Li1+, and one Be2+ atom to form distorted corner-sharing FNaLi2Be trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Li1+, and one Be2+ atom.},
doi = {10.17188/1747817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}