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Title: Materials Data on Ba3Ti3(BO6)2 by Materials Project

Abstract

Ba3Ti3O6(BO3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1188358
Report Number(s):
mp-11772
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ba3Ti3(BO6)2; B-Ba-O-Ti

Citation Formats

The Materials Project. Materials Data on Ba3Ti3(BO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188358.
The Materials Project. Materials Data on Ba3Ti3(BO6)2 by Materials Project. United States. https://doi.org/10.17188/1188358
The Materials Project. 2020. "Materials Data on Ba3Ti3(BO6)2 by Materials Project". United States. https://doi.org/10.17188/1188358. https://www.osti.gov/servlets/purl/1188358.
@article{osti_1188358,
title = {Materials Data on Ba3Ti3(BO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ti3O6(BO3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1188358},
url = {https://www.osti.gov/biblio/1188358}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}