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Title: Materials Data on Ba3Ta6(Si2O13)2 by Materials Project

Abstract

Ba3Si4Ta6O26 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.17 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ta5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourthmore » O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6169
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; Ba3Ta6(Si2O13)2; Ba-O-Si-Ta
OSTI Identifier:
1277902
DOI:
10.17188/1277902

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Ta6(Si2O13)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277902.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Ta6(Si2O13)2 by Materials Project. United States. doi:10.17188/1277902.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Ta6(Si2O13)2 by Materials Project". United States. doi:10.17188/1277902. https://www.osti.gov/servlets/purl/1277902. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1277902,
title = {Materials Data on Ba3Ta6(Si2O13)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Si4Ta6O26 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.17 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ta5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1277902},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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