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Title: Materials Data on BaTi6O12 by Materials Project

Abstract

BaTi6O12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (3.22 Å) Ba–O bond lengths. There are two 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 edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 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 octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry tomore » one Ba2+ and three Ti+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-757206
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; BaTi6O12; Ba-O-Ti
OSTI Identifier:
1290738
DOI:
https://doi.org/10.17188/1290738

Citation Formats

The Materials Project. Materials Data on BaTi6O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290738.
The Materials Project. Materials Data on BaTi6O12 by Materials Project. United States. doi:https://doi.org/10.17188/1290738
The Materials Project. 2020. "Materials Data on BaTi6O12 by Materials Project". United States. doi:https://doi.org/10.17188/1290738. https://www.osti.gov/servlets/purl/1290738. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290738,
title = {Materials Data on BaTi6O12 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTi6O12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (3.22 Å) Ba–O bond lengths. There are two 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 edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 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 octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.67+ atoms.},
doi = {10.17188/1290738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}