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Title: Materials Data on Ca2FeWO6 by Materials Project

Abstract

Ca2WFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.95 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All W–O bond lengths are 1.98 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one Fe2+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-619611
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; Ca2FeWO6; Ca-Fe-O-W
OSTI Identifier:
1277991
DOI:
10.17188/1277991

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2FeWO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277991.
Persson, Kristin, & Project, Materials. Materials Data on Ca2FeWO6 by Materials Project. United States. doi:10.17188/1277991.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2FeWO6 by Materials Project". United States. doi:10.17188/1277991. https://www.osti.gov/servlets/purl/1277991. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1277991,
title = {Materials Data on Ca2FeWO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2WFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.95 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All W–O bond lengths are 1.98 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one Fe2+ atom.},
doi = {10.17188/1277991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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