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Title: Materials Data on Ca2CrFeO5 by Materials Project

Abstract

Ca2CrFeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.00 Å) and two longer (2.10 Å) Cr–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Cr3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1214173
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; Ca2CrFeO5; Ca-Cr-Fe-O
OSTI Identifier:
1731917
DOI:
https://doi.org/10.17188/1731917

Citation Formats

The Materials Project. Materials Data on Ca2CrFeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731917.
The Materials Project. Materials Data on Ca2CrFeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1731917
The Materials Project. 2020. "Materials Data on Ca2CrFeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1731917. https://www.osti.gov/servlets/purl/1731917. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1731917,
title = {Materials Data on Ca2CrFeO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2CrFeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.00 Å) and two longer (2.10 Å) Cr–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Cr3+ atoms.},
doi = {10.17188/1731917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}