U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(FeO2)2 by Materials Project
Abstract
CaFe2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two Fe3+ and four O2- atoms. There is one shorter (1.88 Å) and one longer (1.96 Å) Ca–Fe bond length. There are a spread of Ca–O bond distances ranging from 1.85–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two Fe3+ and four O2- atoms. There is one shorter (1.89 Å) and one longer (1.96 Å) Ca–Fe bond length. There are a spread of Ca–O bond distances ranging from 1.84–2.48 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.56 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted body-centered cubic geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.57 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spreadmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12218
- 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; Ca(FeO2)2; Ca-Fe-O
- OSTI Identifier:
- 1318488
- DOI:
- https://doi.org/10.17188/1318488
Citation Formats
The Materials Project. Materials Data on Ca(FeO2)2 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1318488.
The Materials Project. Materials Data on Ca(FeO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318488
The Materials Project. 2014.
"Materials Data on Ca(FeO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318488. https://www.osti.gov/servlets/purl/1318488. Pub date:Thu Feb 13 00:00:00 EST 2014
@article{osti_1318488,
title = {Materials Data on Ca(FeO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaFe2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two Fe3+ and four O2- atoms. There is one shorter (1.88 Å) and one longer (1.96 Å) Ca–Fe bond length. There are a spread of Ca–O bond distances ranging from 1.85–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two Fe3+ and four O2- atoms. There is one shorter (1.89 Å) and one longer (1.96 Å) Ca–Fe bond length. There are a spread of Ca–O bond distances ranging from 1.84–2.48 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 8-coordinate geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.56 Å. In the second Fe3+ site, Fe3+ is bonded in a distorted body-centered cubic geometry to two Ca2+ and six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.57 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.60–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Fe3+ atoms.},
doi = {10.17188/1318488},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Feb 13 00:00:00 EST 2014},
month = {Thu Feb 13 00:00:00 EST 2014}
}