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Title: Materials Data on CrFeO3 by Materials Project

Abstract

CrFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.03 Å) and three longer (2.05 Å) Cr–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent CrO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.98 Å) and three longer (2.13 Å) Fe–O bond lengths. O2- is bonded to two equivalent Cr3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCr2Fe2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-1078458
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; CrFeO3; Cr-Fe-O
OSTI Identifier:
1663981
DOI:
https://doi.org/10.17188/1663981

Citation Formats

The Materials Project. Materials Data on CrFeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663981.
The Materials Project. Materials Data on CrFeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1663981
The Materials Project. 2020. "Materials Data on CrFeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1663981. https://www.osti.gov/servlets/purl/1663981. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1663981,
title = {Materials Data on CrFeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.03 Å) and three longer (2.05 Å) Cr–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent CrO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.98 Å) and three longer (2.13 Å) Fe–O bond lengths. O2- is bonded to two equivalent Cr3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCr2Fe2 trigonal pyramids.},
doi = {10.17188/1663981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}