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Title: Materials Data on Sr2TaFeO6 by Materials Project

Abstract

Sr2FeTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.13 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. All Ta–O bond lengths are 2.00 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. All Fe–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-31760
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; Sr2TaFeO6; Fe-O-Sr-Ta
OSTI Identifier:
1205887
DOI:
10.17188/1205887

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2TaFeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205887.
Persson, Kristin, & Project, Materials. Materials Data on Sr2TaFeO6 by Materials Project. United States. doi:10.17188/1205887.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr2TaFeO6 by Materials Project". United States. doi:10.17188/1205887. https://www.osti.gov/servlets/purl/1205887. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205887,
title = {Materials Data on Sr2TaFeO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr2FeTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.13 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. All Ta–O bond lengths are 2.00 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. All Fe–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Fe3+ atom.},
doi = {10.17188/1205887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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