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Title: Materials Data on Cr2FeO4 by Materials Project

Abstract

FeCr2O4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are three shorter (2.02 Å) and three longer (2.05 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 2.03–2.10 Å. Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCr3Fe tetrahedra. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe tetrahedra. In the third O2- site, O2- is bonded inmore » a 3-coordinate geometry to three Cr3+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCr3Fe tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1192780
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; Cr2FeO4; Cr-Fe-O
OSTI Identifier:
1689005
DOI:
https://doi.org/10.17188/1689005

Citation Formats

The Materials Project. Materials Data on Cr2FeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689005.
The Materials Project. Materials Data on Cr2FeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1689005
The Materials Project. 2020. "Materials Data on Cr2FeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1689005. https://www.osti.gov/servlets/purl/1689005. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1689005,
title = {Materials Data on Cr2FeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCr2O4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are three shorter (2.02 Å) and three longer (2.05 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 2.03–2.10 Å. Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cr3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCr3Fe tetrahedra. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing OCr3Fe tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCr3Fe tetrahedra.},
doi = {10.17188/1689005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}