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Title: Materials Data on BaFeOF5 by Materials Project

Abstract

BaFeOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.62–2.97 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ba and one Fe atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two equivalentmore » Fe atoms.« less

Publication Date:
Other Number(s):
mp-1196275
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; BaFeOF5; Ba-F-Fe-O
OSTI Identifier:
1665582
DOI:
https://doi.org/10.17188/1665582

Citation Formats

The Materials Project. Materials Data on BaFeOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665582.
The Materials Project. Materials Data on BaFeOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1665582
The Materials Project. 2020. "Materials Data on BaFeOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1665582. https://www.osti.gov/servlets/purl/1665582. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1665582,
title = {Materials Data on BaFeOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaFeOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to two equivalent O and eight F atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.62–2.97 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are five inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 3-coordinate geometry to two equivalent Ba and one Fe atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.},
doi = {10.17188/1665582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}