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

Title: Materials Data on Ca2Fe2O5 by Materials Project

Abstract

Ca2Fe2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 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 1.91–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with eight equivalent OCa2Fe2 tetrahedra, edges with two equivalent OCa4Fe2 octahedra, and edges with two equivalent OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with four equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, and an edgeedge with one OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–72°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms.

Authors:
Publication Date:
Other Number(s):
mvc-3988
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:
1320812
DOI:
https://doi.org/10.17188/1320812

Citation Formats

The Materials Project. Materials Data on Ca2Fe2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320812.
The Materials Project. Materials Data on Ca2Fe2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1320812
The Materials Project. 2020. "Materials Data on Ca2Fe2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1320812. https://www.osti.gov/servlets/purl/1320812. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1320812,
title = {Materials Data on Ca2Fe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Fe2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 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 1.91–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with eight equivalent OCa2Fe2 tetrahedra, edges with two equivalent OCa4Fe2 octahedra, and edges with two equivalent OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with four equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, and an edgeedge with one OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–72°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1320812},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}