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Title: Materials Data on Ba3Ti2O7 by Materials Project

Abstract

Ba3Ti2O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6more » octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-770118
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; Ba3Ti2O7; Ba-O-Ti
OSTI Identifier:
1299506
DOI:
10.17188/1299506

Citation Formats

The Materials Project. Materials Data on Ba3Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299506.
The Materials Project. Materials Data on Ba3Ti2O7 by Materials Project. United States. doi:10.17188/1299506.
The Materials Project. 2020. "Materials Data on Ba3Ti2O7 by Materials Project". United States. doi:10.17188/1299506. https://www.osti.gov/servlets/purl/1299506. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1299506,
title = {Materials Data on Ba3Ti2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ti2O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.94 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms.},
doi = {10.17188/1299506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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