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Title: Materials Data on Sr2ScNbO6 by Materials Project

Abstract

Sr2(ScNb)O6 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 nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Sc–O bond lengths are 2.11 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1208760
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr2ScNbO6; Nb-O-Sc-Sr
OSTI Identifier:
1687040
DOI:
https://doi.org/10.17188/1687040

Citation Formats

The Materials Project. Materials Data on Sr2ScNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687040.
The Materials Project. Materials Data on Sr2ScNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1687040
The Materials Project. 2020. "Materials Data on Sr2ScNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1687040. https://www.osti.gov/servlets/purl/1687040. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1687040,
title = {Materials Data on Sr2ScNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2(ScNb)O6 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 nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Sc–O bond lengths are 2.11 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. All Nb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sc3+, and one Nb5+ atom.},
doi = {10.17188/1687040},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}