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Title: Materials Data on BaCdFeF7 by Materials Project

Abstract

BaFeCdF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.92–2.02 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Cd–F bond distances ranging from 2.20–2.36 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.23–2.70 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+more » atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mp-1214477
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; BaCdFeF7; Ba-Cd-F-Fe
OSTI Identifier:
1743741
DOI:
https://doi.org/10.17188/1743741

Citation Formats

The Materials Project. Materials Data on BaCdFeF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743741.
The Materials Project. Materials Data on BaCdFeF7 by Materials Project. United States. doi:https://doi.org/10.17188/1743741
The Materials Project. 2020. "Materials Data on BaCdFeF7 by Materials Project". United States. doi:https://doi.org/10.17188/1743741. https://www.osti.gov/servlets/purl/1743741. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1743741,
title = {Materials Data on BaCdFeF7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaFeCdF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–F bond distances ranging from 1.92–2.02 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Cd–F bond distances ranging from 2.20–2.36 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.23–2.70 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Fe3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Fe3+ atom.},
doi = {10.17188/1743741},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}