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Title: Materials Data on Ba3CaSb2O9 by Materials Project

Abstract

Ba3CaSb2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.38 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent CaO6 octahedra and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Sb–O bond distances ranging from 1.96–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded inmore » a 2-coordinate geometry to four Ba2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ca2+, and one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-554817
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; Ba3CaSb2O9; Ba-Ca-O-Sb
OSTI Identifier:
1268123
DOI:
10.17188/1268123

Citation Formats

The Materials Project. Materials Data on Ba3CaSb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268123.
The Materials Project. Materials Data on Ba3CaSb2O9 by Materials Project. United States. doi:10.17188/1268123.
The Materials Project. 2020. "Materials Data on Ba3CaSb2O9 by Materials Project". United States. doi:10.17188/1268123. https://www.osti.gov/servlets/purl/1268123. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268123,
title = {Materials Data on Ba3CaSb2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3CaSb2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.38 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent CaO6 octahedra and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Sb–O bond distances ranging from 1.96–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ca2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ca2+, and one Sb5+ atom.},
doi = {10.17188/1268123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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