skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaFeF4 by Materials Project

Abstract

BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Fe–F bond distances ranging from 2.02–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554451
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; BaFeF4; Ba-F-Fe
OSTI Identifier:
1267907
DOI:
10.17188/1267907

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267907.
Persson, Kristin, & Project, Materials. Materials Data on BaFeF4 by Materials Project. United States. doi:10.17188/1267907.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaFeF4 by Materials Project". United States. doi:10.17188/1267907. https://www.osti.gov/servlets/purl/1267907. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1267907,
title = {Materials Data on BaFeF4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Fe–F bond distances ranging from 2.02–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom.},
doi = {10.17188/1267907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: