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Title: Materials Data on Sr2Li2Nb3O10 by Materials Project

Abstract

Li2Sr2Nb3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.68 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.04 Å. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+4.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and two equivalent Nb+4.67+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiNb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-756684
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; Sr2Li2Nb3O10; Li-Nb-O-Sr
OSTI Identifier:
1290594
DOI:
10.17188/1290594

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2Li2Nb3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290594.
Persson, Kristin, & Project, Materials. Materials Data on Sr2Li2Nb3O10 by Materials Project. United States. doi:10.17188/1290594.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr2Li2Nb3O10 by Materials Project". United States. doi:10.17188/1290594. https://www.osti.gov/servlets/purl/1290594. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1290594,
title = {Materials Data on Sr2Li2Nb3O10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Sr2Nb3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.68 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–3.04 Å. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.02 Å) and two longer (2.03 Å) Nb–O bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+4.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and two equivalent Nb+4.67+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiNb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Nb trigonal bipyramids.},
doi = {10.17188/1290594},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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