U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Fe2O5 by Materials Project
Abstract
Ca2Fe2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent Fe3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1096887
- 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; Ca2Fe2O5; Ca-Fe-O
- OSTI Identifier:
- 1691429
- DOI:
- https://doi.org/10.17188/1691429
Citation Formats
The Materials Project. Materials Data on Ca2Fe2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691429.
The Materials Project. Materials Data on Ca2Fe2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1691429
The Materials Project. 2020.
"Materials Data on Ca2Fe2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1691429. https://www.osti.gov/servlets/purl/1691429. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1691429,
title = {Materials Data on Ca2Fe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Fe2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1691429},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}