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Title: Materials Data on Ca3Fe2O7 by Materials Project

Abstract

Ca3Fe2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one Fe atom. In the second O site, O is bonded in a 5-coordinate geometry to three Ca and two equivalent Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Ca and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Fe atoms.

Authors:
Publication Date:
Other Number(s):
mvc-3672
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; Ca3Fe2O7; Ca-Fe-O
OSTI Identifier:
1320658
DOI:
https://doi.org/10.17188/1320658

Citation Formats

The Materials Project. Materials Data on Ca3Fe2O7 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1320658.
The Materials Project. Materials Data on Ca3Fe2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1320658
The Materials Project. 2014. "Materials Data on Ca3Fe2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1320658. https://www.osti.gov/servlets/purl/1320658. Pub date:Tue Sep 30 00:00:00 EDT 2014
@article{osti_1320658,
title = {Materials Data on Ca3Fe2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Fe2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Ca and one Fe atom. In the second O site, O is bonded in a 5-coordinate geometry to three Ca and two equivalent Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to three Ca and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Fe atoms.},
doi = {10.17188/1320658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {9}
}