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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1227913
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; 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 = {2020},
month = {9}
}