U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-555845
- 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; BaLiZr2F11; Ba-F-Li-Zr
- OSTI Identifier:
- 1269020
- DOI:
- https://doi.org/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:https://doi.org/10.17188/1269020
The Materials Project. 2020.
"Materials Data on BaLiZr2F11 by Materials Project". United States. doi:https://doi.org/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}
}