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Title: Materials Data on BaLiZr2F11 by Materials Project

Abstract

LiBaZr2F11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BaF12 cuboctahedra. All Li–F bond lengths are 1.99 Å. Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent LiF4 tetrahedra and a faceface with one BaF12 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.94 Å) Ba–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.

Publication Date:
Other Number(s):
mp-555845
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; BaLiZr2F11; Ba-F-Li-Zr
OSTI Identifier:
1269020
DOI:
10.17188/1269020

Citation Formats

The Materials Project. Materials Data on BaLiZr2F11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269020.
The Materials Project. Materials Data on BaLiZr2F11 by Materials Project. United States. doi:10.17188/1269020.
The Materials Project. 2020. "Materials Data on BaLiZr2F11 by Materials Project". United States. doi:10.17188/1269020. https://www.osti.gov/servlets/purl/1269020. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269020,
title = {Materials Data on BaLiZr2F11 by Materials Project},
author = {The Materials Project},
abstractNote = {LiBaZr2F11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BaF12 cuboctahedra. All Li–F bond lengths are 1.99 Å. Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with four equivalent LiF4 tetrahedra and a faceface with one BaF12 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.94 Å) Ba–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.},
doi = {10.17188/1269020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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