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Title: Materials Data on ZnFeO2F5 by Materials Project

Abstract

FeZnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is four shorter (1.96 Å) and two longer (2.02 Å) Fe–F bond length. Zn is bonded to two equivalent O and four equivalent F atoms to form ZnO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Zn–O bond lengths are 2.43 Å. All Zn–F bond lengths are 1.98 Å. O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Fe and one Zn atom.

Authors:
Publication Date:
Other Number(s):
mp-1178657
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; ZnFeO2F5; F-Fe-O-Zn
OSTI Identifier:
1705716
DOI:
https://doi.org/10.17188/1705716

Citation Formats

The Materials Project. Materials Data on ZnFeO2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705716.
The Materials Project. Materials Data on ZnFeO2F5 by Materials Project. United States. doi:https://doi.org/10.17188/1705716
The Materials Project. 2020. "Materials Data on ZnFeO2F5 by Materials Project". United States. doi:https://doi.org/10.17188/1705716. https://www.osti.gov/servlets/purl/1705716. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1705716,
title = {Materials Data on ZnFeO2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {FeZnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is four shorter (1.96 Å) and two longer (2.02 Å) Fe–F bond length. Zn is bonded to two equivalent O and four equivalent F atoms to form ZnO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Zn–O bond lengths are 2.43 Å. All Zn–F bond lengths are 1.98 Å. O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Fe and one Zn atom.},
doi = {10.17188/1705716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}