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Title: Materials Data on BaZr2F10 by Materials Project

Abstract

BaZr2F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.01 Å. Zr4+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.20 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Zr4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-505400
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; BaZr2F10; Ba-F-Zr
OSTI Identifier:
1262525
DOI:
https://doi.org/10.17188/1262525

Citation Formats

The Materials Project. Materials Data on BaZr2F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262525.
The Materials Project. Materials Data on BaZr2F10 by Materials Project. United States. doi:https://doi.org/10.17188/1262525
The Materials Project. 2020. "Materials Data on BaZr2F10 by Materials Project". United States. doi:https://doi.org/10.17188/1262525. https://www.osti.gov/servlets/purl/1262525. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1262525,
title = {Materials Data on BaZr2F10 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZr2F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.01 Å. Zr4+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.20 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Zr4+ atom.},
doi = {10.17188/1262525},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}