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Title: Materials Data on Sr6Nb7O21 by Materials Project

Abstract

Sr6Nb7O21 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten 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 2.80–2.90 Å. There are two inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Nb–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalentmore » Sr2+ and two equivalent Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.29+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1173080
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr6Nb7O21; Nb-O-Sr
OSTI Identifier:
1708165
DOI:
https://doi.org/10.17188/1708165

Citation Formats

The Materials Project. Materials Data on Sr6Nb7O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708165.
The Materials Project. Materials Data on Sr6Nb7O21 by Materials Project. United States. doi:https://doi.org/10.17188/1708165
The Materials Project. 2020. "Materials Data on Sr6Nb7O21 by Materials Project". United States. doi:https://doi.org/10.17188/1708165. https://www.osti.gov/servlets/purl/1708165. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708165,
title = {Materials Data on Sr6Nb7O21 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr6Nb7O21 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten 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 2.80–2.90 Å. There are two inequivalent Nb+4.29+ sites. In the first Nb+4.29+ site, Nb+4.29+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the second Nb+4.29+ site, Nb+4.29+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Nb–O bond lengths are 2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two Nb+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+ and two equivalent Nb+4.29+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+4.29+ atoms.},
doi = {10.17188/1708165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}