skip to main content
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 Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 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 four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. 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 in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+more » and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1076319
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; Ca2Fe2O5; Ca-Fe-O
OSTI Identifier:
1475767
DOI:
10.17188/1475767

Citation Formats

The Materials Project. Materials Data on Ca2Fe2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1475767.
The Materials Project. Materials Data on Ca2Fe2O5 by Materials Project. United States. doi:10.17188/1475767.
The Materials Project. 2020. "Materials Data on Ca2Fe2O5 by Materials Project". United States. doi:10.17188/1475767. https://www.osti.gov/servlets/purl/1475767. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1475767,
title = {Materials Data on Ca2Fe2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 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 four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. 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 in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra.},
doi = {10.17188/1475767},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: