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Title: Materials Data on Ba7Fe6(OF16)2 by Materials Project

Abstract

Ba7Fe6(OF16)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted q6 geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.74–2.88 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.27 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to one O and nine F atoms. The Ba–O bond length is 2.98 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.96 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. O is bonded in a water-like geometry to twomore » equivalent Ba atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Ba and one Fe atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Ba and two Fe atoms. In the eighth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204692
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; Ba7Fe6(OF16)2; Ba-F-Fe-O
OSTI Identifier:
1731955
DOI:
https://doi.org/10.17188/1731955

Citation Formats

The Materials Project. Materials Data on Ba7Fe6(OF16)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731955.
The Materials Project. Materials Data on Ba7Fe6(OF16)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731955
The Materials Project. 2020. "Materials Data on Ba7Fe6(OF16)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731955. https://www.osti.gov/servlets/purl/1731955. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731955,
title = {Materials Data on Ba7Fe6(OF16)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba7Fe6(OF16)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted q6 geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.74–2.88 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.27 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to one O and nine F atoms. The Ba–O bond length is 2.98 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.96 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Ba and one Fe atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Ba and two Fe atoms. In the eighth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom.},
doi = {10.17188/1731955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}