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Title: Materials Data on Ba2CuF6 by Materials Project

Abstract

Ba2CuF6 crystallizes in the orthorhombic Cmce 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 2.64–3.08 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–F bond distances ranging from 1.90–2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3879
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; Ba2CuF6; Ba-Cu-F
OSTI Identifier:
1207561
DOI:
10.17188/1207561

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2CuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207561.
Persson, Kristin, & Project, Materials. Materials Data on Ba2CuF6 by Materials Project. United States. doi:10.17188/1207561.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2CuF6 by Materials Project". United States. doi:10.17188/1207561. https://www.osti.gov/servlets/purl/1207561. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1207561,
title = {Materials Data on Ba2CuF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2CuF6 crystallizes in the orthorhombic Cmce 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 2.64–3.08 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Cu–F bond distances ranging from 1.90–2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Ba2+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.},
doi = {10.17188/1207561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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