skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba2Ti6O13 by Materials Project

Abstract

Ba2Ti6O13 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 2.76–3.16 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2-more » is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti+3.67+ atoms.« less

Publication Date:
Other Number(s):
mp-7733
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; Ba2Ti6O13; Ba-O-Ti
OSTI Identifier:
1301759
DOI:
10.17188/1301759

Citation Formats

The Materials Project. Materials Data on Ba2Ti6O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301759.
The Materials Project. Materials Data on Ba2Ti6O13 by Materials Project. United States. doi:10.17188/1301759.
The Materials Project. 2020. "Materials Data on Ba2Ti6O13 by Materials Project". United States. doi:10.17188/1301759. https://www.osti.gov/servlets/purl/1301759. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1301759,
title = {Materials Data on Ba2Ti6O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ti6O13 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 2.76–3.16 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti+3.67+ atoms.},
doi = {10.17188/1301759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: