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Title: Materials Data on Ca2FeReO6 by Materials Project

Abstract

Ca2FeReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Re–O bond distances ranging from 1.93–1.97 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Re5+, and one Fe3+ atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Re5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Re5+, and one Fe3+ atom.

Publication Date:
Other Number(s):
mp-31763
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; Ca2FeReO6; Ca-Fe-O-Re
OSTI Identifier:
1205888
DOI:
10.17188/1205888

Citation Formats

The Materials Project. Materials Data on Ca2FeReO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205888.
The Materials Project. Materials Data on Ca2FeReO6 by Materials Project. United States. doi:10.17188/1205888.
The Materials Project. 2020. "Materials Data on Ca2FeReO6 by Materials Project". United States. doi:10.17188/1205888. https://www.osti.gov/servlets/purl/1205888. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1205888,
title = {Materials Data on Ca2FeReO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2FeReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Re–O bond distances ranging from 1.93–1.97 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Re5+, and one Fe3+ atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Re5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Re5+, and one Fe3+ atom.},
doi = {10.17188/1205888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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