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Title: Materials Data on BaTeO3 by Materials Project

Abstract

BaTeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.22 Å. In the third 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 2.90–3.32 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bondmore » length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Te4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556021
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; BaTeO3; Ba-O-Te
OSTI Identifier:
1269122
DOI:
10.17188/1269122

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaTeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269122.
Persson, Kristin, & Project, Materials. Materials Data on BaTeO3 by Materials Project. United States. doi:10.17188/1269122.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaTeO3 by Materials Project". United States. doi:10.17188/1269122. https://www.osti.gov/servlets/purl/1269122. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269122,
title = {Materials Data on BaTeO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaTeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.22 Å. In the third 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 2.90–3.32 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Te4+ atom.},
doi = {10.17188/1269122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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