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Title: Materials Data on Sr5Nb4O15 by Materials Project

Abstract

Sr5Nb4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.61 Å) and three longer (2.62 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.57 Å) and three longer (2.60 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.12 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 six NbO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are three shorter (1.97 Å) and three longer (2.08 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share cornersmore » with three equivalent NbO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (1.89 Å) and three longer (2.22 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-761057
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; Sr5Nb4O15; Nb-O-Sr
OSTI Identifier:
1291746
DOI:
10.17188/1291746

Citation Formats

The Materials Project. Materials Data on Sr5Nb4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291746.
The Materials Project. Materials Data on Sr5Nb4O15 by Materials Project. United States. doi:10.17188/1291746.
The Materials Project. 2020. "Materials Data on Sr5Nb4O15 by Materials Project". United States. doi:10.17188/1291746. https://www.osti.gov/servlets/purl/1291746. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291746,
title = {Materials Data on Sr5Nb4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5Nb4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.61 Å) and three longer (2.62 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.57 Å) and three longer (2.60 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.12 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 six NbO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are three shorter (1.97 Å) and three longer (2.08 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (1.89 Å) and three longer (2.22 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1291746},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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