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Title: Materials Data on SrSm2Nb2O9 by Materials Project

Abstract

SrSm2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.83 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent SmO6 pentagonal pyramids, and edges with six equivalent SmO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Sm–O bond distances ranging from 2.27–2.50 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and corners with two equivalent SmO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalentmore » Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-510544
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; SrSm2Nb2O9; Nb-O-Sm-Sr
OSTI Identifier:
1262991
DOI:
https://doi.org/10.17188/1262991

Citation Formats

The Materials Project. Materials Data on SrSm2Nb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262991.
The Materials Project. Materials Data on SrSm2Nb2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1262991
The Materials Project. 2020. "Materials Data on SrSm2Nb2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1262991. https://www.osti.gov/servlets/purl/1262991. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262991,
title = {Materials Data on SrSm2Nb2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {SrSm2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.83 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent SmO6 pentagonal pyramids, and edges with six equivalent SmO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Sm–O bond distances ranging from 2.27–2.50 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and corners with two equivalent SmO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1262991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}