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Title: Materials Data on Ba2Ta6Te2O21 by Materials Project

Abstract

Ba2Ta6Te2O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.22 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ta–O bond distances ranging from 1.88–2.20 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ta–O bond distances ranging from 1.89–2.19 Å. Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » 2-coordinate geometry to two equivalent Ba2+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ta5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6238
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; Ba2Ta6Te2O21; Ba-O-Ta-Te
OSTI Identifier:
1278218
DOI:
10.17188/1278218

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Ta6Te2O21 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278218.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Ta6Te2O21 by Materials Project. United States. doi:10.17188/1278218.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2Ta6Te2O21 by Materials Project". United States. doi:10.17188/1278218. https://www.osti.gov/servlets/purl/1278218. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1278218,
title = {Materials Data on Ba2Ta6Te2O21 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2Ta6Te2O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.22 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ta–O bond distances ranging from 1.88–2.20 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ta–O bond distances ranging from 1.89–2.19 Å. Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ta5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1278218},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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