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Title: Materials Data on ZnFeO3 by Materials Project

Abstract

FeZnO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight equivalent ZnO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.10 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with seven FeO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Zn atom. In the second O site, O is bonded in a trigonal planar geometry to two Fe and one Zn atom. In the third O site,more » O is bonded in a trigonal planar geometry to one Fe and two equivalent Zn atoms.« less

Publication Date:
Other Number(s):
mp-769901
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; ZnFeO3; Fe-O-Zn
OSTI Identifier:
1299288
DOI:
10.17188/1299288

Citation Formats

The Materials Project. Materials Data on ZnFeO3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1299288.
The Materials Project. Materials Data on ZnFeO3 by Materials Project. United States. doi:10.17188/1299288.
The Materials Project. 2017. "Materials Data on ZnFeO3 by Materials Project". United States. doi:10.17188/1299288. https://www.osti.gov/servlets/purl/1299288. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1299288,
title = {Materials Data on ZnFeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeZnO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight equivalent ZnO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.10 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with seven FeO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Zn atom. In the second O site, O is bonded in a trigonal planar geometry to two Fe and one Zn atom. In the third O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Zn atoms.},
doi = {10.17188/1299288},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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