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Title: Materials Data on Li6ZrBeF12 by Materials Project

Abstract

Li6BeF4ZrF8 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with two equivalent BeF4 tetrahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–F bond distances ranging from 1.94–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four LiF6 octahedra, corners with two equivalent BeF4 tetrahedra, and edges with four LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–F bond distances ranging from 1.85–2.32 Å. Be2+ is bonded to four equivalent F1- atoms to form BeF4 tetrahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. All Be–F bond lengths are 1.59 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.10 Å) and four longer (2.21 Å) Zr–F bond lengths. There are three inequivalent F1- sites. In the first F1-more » site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FLi3Zr tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FLi3Zr trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-559708
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; Li6ZrBeF12; Be-F-Li-Zr
OSTI Identifier:
1270994
DOI:
https://doi.org/10.17188/1270994

Citation Formats

The Materials Project. Materials Data on Li6ZrBeF12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270994.
The Materials Project. Materials Data on Li6ZrBeF12 by Materials Project. United States. doi:https://doi.org/10.17188/1270994
The Materials Project. 2020. "Materials Data on Li6ZrBeF12 by Materials Project". United States. doi:https://doi.org/10.17188/1270994. https://www.osti.gov/servlets/purl/1270994. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270994,
title = {Materials Data on Li6ZrBeF12 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6BeF4ZrF8 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with two equivalent BeF4 tetrahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–F bond distances ranging from 1.94–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four LiF6 octahedra, corners with two equivalent BeF4 tetrahedra, and edges with four LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–F bond distances ranging from 1.85–2.32 Å. Be2+ is bonded to four equivalent F1- atoms to form BeF4 tetrahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. All Be–F bond lengths are 1.59 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.10 Å) and four longer (2.21 Å) Zr–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FLi3Zr tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing FLi3Zr trigonal pyramids.},
doi = {10.17188/1270994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}