DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sr2SmNbO6 by Materials Project

Abstract

Sr2SmNbO6 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 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.01 Å. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are two shorter (2.32 Å) and four longer (2.33 Å) Sm–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OSr2SmNb tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Nb5+ atom.

Publication Date:
Other Number(s):
mp-8496
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; Sr2SmNbO6; Nb-O-Sm-Sr
OSTI Identifier:
1308347
DOI:
https://doi.org/10.17188/1308347

Citation Formats

The Materials Project. Materials Data on Sr2SmNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308347.
The Materials Project. Materials Data on Sr2SmNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1308347
The Materials Project. 2020. "Materials Data on Sr2SmNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1308347. https://www.osti.gov/servlets/purl/1308347. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1308347,
title = {Materials Data on Sr2SmNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2SmNbO6 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 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.01 Å. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are two shorter (2.32 Å) and four longer (2.33 Å) Sm–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Nb5+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Sm3+, and one Nb5+ atom to form distorted corner-sharing OSr2SmNb tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Sm3+, and one Nb5+ atom.},
doi = {10.17188/1308347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}