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Title: Materials Data on CaFeReO6 by Materials Project

Abstract

CaReFeO6 crystallizes in the monoclinic Pc 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 2.35–2.67 Å. Re7+ 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 19–32°. There are a spread of Re–O bond distances ranging from 1.86–1.96 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 19–32°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+,more » one Re7+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom.« less

Publication Date:
Other Number(s):
mvc-13123
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; CaFeReO6; Ca-Fe-O-Re
OSTI Identifier:
1318737
DOI:
https://doi.org/10.17188/1318737

Citation Formats

The Materials Project. Materials Data on CaFeReO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318737.
The Materials Project. Materials Data on CaFeReO6 by Materials Project. United States. doi:https://doi.org/10.17188/1318737
The Materials Project. 2020. "Materials Data on CaFeReO6 by Materials Project". United States. doi:https://doi.org/10.17188/1318737. https://www.osti.gov/servlets/purl/1318737. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1318737,
title = {Materials Data on CaFeReO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaReFeO6 crystallizes in the monoclinic Pc 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 2.35–2.67 Å. Re7+ 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 19–32°. There are a spread of Re–O bond distances ranging from 1.86–1.96 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 19–32°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom.},
doi = {10.17188/1318737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}