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

Title: Materials Data on Ca(FeO2)2 by Materials Project

Abstract

CaFe2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Ca–O bond lengths are 2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra.

Publication Date:
Other Number(s):
mvc-13150
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; Ca(FeO2)2; Ca-Fe-O
OSTI Identifier:
1318791
DOI:
https://doi.org/10.17188/1318791

Citation Formats

The Materials Project. Materials Data on Ca(FeO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318791.
The Materials Project. Materials Data on Ca(FeO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318791
The Materials Project. 2020. "Materials Data on Ca(FeO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318791. https://www.osti.gov/servlets/purl/1318791. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318791,
title = {Materials Data on Ca(FeO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaFe2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Ca–O bond lengths are 2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra.},
doi = {10.17188/1318791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}