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Title: Materials Data on Ba2TiO4 by Materials Project

Abstract

Ba2TiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bondedmore » in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the third Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554529
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; Ba2TiO4; Ba-O-Ti
OSTI Identifier:
1267940
DOI:
10.17188/1267940

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2TiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267940.
Persson, Kristin, & Project, Materials. Materials Data on Ba2TiO4 by Materials Project. United States. doi:10.17188/1267940.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2TiO4 by Materials Project". United States. doi:10.17188/1267940. https://www.osti.gov/servlets/purl/1267940. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267940,
title = {Materials Data on Ba2TiO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2TiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. In the second Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the third Ti4+ site, Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–1.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom.},
doi = {10.17188/1267940},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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