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Title: Materials Data on RbSr2Nb3O10 by Materials Project

Abstract

RbSr2Nb3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.19 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.03 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 1.99 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and twomore » equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-22720
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; RbSr2Nb3O10; Nb-O-Rb-Sr
OSTI Identifier:
1198924
DOI:
10.17188/1198924

Citation Formats

The Materials Project. Materials Data on RbSr2Nb3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1198924.
The Materials Project. Materials Data on RbSr2Nb3O10 by Materials Project. United States. doi:10.17188/1198924.
The Materials Project. 2020. "Materials Data on RbSr2Nb3O10 by Materials Project". United States. doi:10.17188/1198924. https://www.osti.gov/servlets/purl/1198924. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1198924,
title = {Materials Data on RbSr2Nb3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {RbSr2Nb3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 3.19 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.03 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 1.99 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. 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 linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Nb5+ atoms.},
doi = {10.17188/1198924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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