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Title: Materials Data on Ba2YTaO6 by Materials Project

Abstract

Ba2YTaO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.18 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. All Y–O bond lengths are 2.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Y3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ta5+ atom.

Publication Date:
Other Number(s):
mp-12385
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; Ba2YTaO6; Ba-O-Ta-Y
OSTI Identifier:
1188745
DOI:
10.17188/1188745

Citation Formats

The Materials Project. Materials Data on Ba2YTaO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188745.
The Materials Project. Materials Data on Ba2YTaO6 by Materials Project. United States. doi:10.17188/1188745.
The Materials Project. 2020. "Materials Data on Ba2YTaO6 by Materials Project". United States. doi:10.17188/1188745. https://www.osti.gov/servlets/purl/1188745. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1188745,
title = {Materials Data on Ba2YTaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YTaO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.18 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. All Y–O bond lengths are 2.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Y3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Ta5+ atom.},
doi = {10.17188/1188745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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