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Title: Materials Data on ScFeO3 by Materials Project

Abstract

ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.39 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two Fe3+ atoms to form distorted corner-sharing OSc2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Fe3+ atoms.

Publication Date:
Other Number(s):
mp-769734
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; ScFeO3; Fe-O-Sc
OSTI Identifier:
1299079
DOI:
10.17188/1299079

Citation Formats

The Materials Project. Materials Data on ScFeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299079.
The Materials Project. Materials Data on ScFeO3 by Materials Project. United States. doi:10.17188/1299079.
The Materials Project. 2020. "Materials Data on ScFeO3 by Materials Project". United States. doi:10.17188/1299079. https://www.osti.gov/servlets/purl/1299079. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1299079,
title = {Materials Data on ScFeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ScFeO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.39 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two Fe3+ atoms to form distorted corner-sharing OSc2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1299079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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