skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ZnFe5O8 by Materials Project

Abstract

Fe5ZnO8 is Spinel-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Fe–O bond lengths are 2.05 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.80+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe+2.80+ and one Zn2+ atom to form a mixture of distortedmore » corner and edge-sharing OZnFe3 trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-35033
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; ZnFe5O8; Fe-O-Zn
OSTI Identifier:
1206928
DOI:
10.17188/1206928

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZnFe5O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206928.
Persson, Kristin, & Project, Materials. Materials Data on ZnFe5O8 by Materials Project. United States. doi:10.17188/1206928.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZnFe5O8 by Materials Project". United States. doi:10.17188/1206928. https://www.osti.gov/servlets/purl/1206928. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1206928,
title = {Materials Data on ZnFe5O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe5ZnO8 is Spinel-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Fe–O bond lengths are 2.05 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.80+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OZnFe3 trigonal pyramids and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Fe+2.80+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnFe3 trigonal pyramids.},
doi = {10.17188/1206928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: