U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr5Nb5O17 by Materials Project
Abstract
Sr5Nb5O17 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.16 Å. There are three inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 2.01–2.05 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tiltmore »
- Publication Date:
- Other Number(s):
- mp-505228
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Nb-O-Sr; Sr5Nb5O17; crystal structure
- OSTI Identifier:
- 1262386
- DOI:
- https://doi.org/10.17188/1262386
Citation Formats
Materials Data on Sr5Nb5O17 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262386.
Materials Data on Sr5Nb5O17 by Materials Project. United States. doi:https://doi.org/10.17188/1262386
2020.
"Materials Data on Sr5Nb5O17 by Materials Project". United States. doi:https://doi.org/10.17188/1262386. https://www.osti.gov/servlets/purl/1262386. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262386,
title = {Materials Data on Sr5Nb5O17 by Materials Project},
abstractNote = {Sr5Nb5O17 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.16 Å. There are three inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 2.01–2.05 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.80+ atom to form distorted corner-sharing OSr3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Nb+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Nb+4.80+ atom.},
doi = {10.17188/1262386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}