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Title: Materials Data on Ba3Ti3O8 by Materials Project

Abstract

Ba3Ti3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.90 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with three equivalent TiO6 octahedra and corners with two equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+3.33+ atoms. In the second O2- site, O2- is bondedmore » in a distorted linear geometry to four Ba2+ and two equivalent Ti+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+3.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-33339
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3Ti3O8; Ba-O-Ti
OSTI Identifier:
1206562
DOI:
https://doi.org/10.17188/1206562

Citation Formats

The Materials Project. Materials Data on Ba3Ti3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206562.
The Materials Project. Materials Data on Ba3Ti3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1206562
The Materials Project. 2020. "Materials Data on Ba3Ti3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1206562. https://www.osti.gov/servlets/purl/1206562. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1206562,
title = {Materials Data on Ba3Ti3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ti3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.90 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with three equivalent TiO6 octahedra and corners with two equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+3.33+ atoms.},
doi = {10.17188/1206562},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}