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Title: Materials Data on ZnFe3O7 by Materials Project

Abstract

Fe3ZnO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent ZnO5 square pyramids, corners with two equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.80–2.08 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one ZnO5 square pyramid, corners with four equivalent FeO5 trigonal bipyramids, an edgeedge with one ZnO5 square pyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.78–1.95 Å. Zn is bonded to five O atoms to form distorted ZnO5 square pyramids that share corners with seven FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.21 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Zn atom.more » In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Zn atom. In the third O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms.« less

Publication Date:
Other Number(s):
mvc-9189
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; ZnFe3O7; Fe-O-Zn
OSTI Identifier:
1323461
DOI:
https://doi.org/10.17188/1323461

Citation Formats

The Materials Project. Materials Data on ZnFe3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1323461.
The Materials Project. Materials Data on ZnFe3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1323461
The Materials Project. 2020. "Materials Data on ZnFe3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1323461. https://www.osti.gov/servlets/purl/1323461. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1323461,
title = {Materials Data on ZnFe3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3ZnO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent ZnO5 square pyramids, corners with two equivalent FeO5 trigonal bipyramids, and edges with three FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.80–2.08 Å. In the second Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one ZnO5 square pyramid, corners with four equivalent FeO5 trigonal bipyramids, an edgeedge with one ZnO5 square pyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.78–1.95 Å. Zn is bonded to five O atoms to form distorted ZnO5 square pyramids that share corners with seven FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.21 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Zn atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Zn atom. In the third O site, O is bonded to three Fe and one Zn atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms.},
doi = {10.17188/1323461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}