U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNaSr3(SbO4)3 by Materials Project
Abstract
NaBaSr3(SbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Na–O bond distances ranging from 2.24–2.29 Å. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.18 Å. There are two inequivalent Sr2+ sites. In the first 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 2.58–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the second Sb5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227913
- 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; BaNaSr3(SbO4)3; Ba-Na-O-Sb-Sr
- OSTI Identifier:
- 1759450
- DOI:
- https://doi.org/10.17188/1759450
Citation Formats
The Materials Project. Materials Data on BaNaSr3(SbO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1759450.
The Materials Project. Materials Data on BaNaSr3(SbO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1759450
The Materials Project. 2020.
"Materials Data on BaNaSr3(SbO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1759450. https://www.osti.gov/servlets/purl/1759450. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759450,
title = {Materials Data on BaNaSr3(SbO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBaSr3(SbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Na–O bond distances ranging from 2.24–2.29 Å. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.18 Å. There are two inequivalent Sr2+ sites. In the first 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 2.58–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. There are a spread of Sb–O bond distances ranging from 1.91–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Sb–O bond distances ranging from 1.91–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, four Sr2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ba2+, two Sr2+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Sb5+ atoms.},
doi = {10.17188/1759450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}