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Title: Materials Data on LaZr2F11 by Materials Project

Abstract

LaZr2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) La–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1192580
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; LaZr2F11; F-La-Zr
OSTI Identifier:
1688065
DOI:
https://doi.org/10.17188/1688065

Citation Formats

The Materials Project. Materials Data on LaZr2F11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688065.
The Materials Project. Materials Data on LaZr2F11 by Materials Project. United States. doi:https://doi.org/10.17188/1688065
The Materials Project. 2020. "Materials Data on LaZr2F11 by Materials Project". United States. doi:https://doi.org/10.17188/1688065. https://www.osti.gov/servlets/purl/1688065. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1688065,
title = {Materials Data on LaZr2F11 by Materials Project},
author = {The Materials Project},
abstractNote = {LaZr2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) La–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.06–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr4+ atom.},
doi = {10.17188/1688065},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}