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Title: Materials Data on ScNbO4 by Materials Project

Abstract

ScNbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight equivalent ScO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Nb5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-553961
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; ScNbO4; Nb-O-Sc
OSTI Identifier:
1267660
DOI:
10.17188/1267660

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScNbO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267660.
Persson, Kristin, & Project, Materials. Materials Data on ScNbO4 by Materials Project. United States. doi:10.17188/1267660.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ScNbO4 by Materials Project". United States. doi:10.17188/1267660. https://www.osti.gov/servlets/purl/1267660. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1267660,
title = {Materials Data on ScNbO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ScNbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight equivalent ScO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Nb5+ atom.},
doi = {10.17188/1267660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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