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Title: Materials Data on Ba3TiNb4O15 by Materials Project

Abstract

Ba3TiNb4O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.94 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ti–O bond distances ranging from 1.75–2.39 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-557072
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; Ba3TiNb4O15; Ba-Nb-O-Ti
OSTI Identifier:
1269684
DOI:
https://doi.org/10.17188/1269684

Citation Formats

The Materials Project. Materials Data on Ba3TiNb4O15 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269684.
The Materials Project. Materials Data on Ba3TiNb4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1269684
The Materials Project. 2017. "Materials Data on Ba3TiNb4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1269684. https://www.osti.gov/servlets/purl/1269684. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1269684,
title = {Materials Data on Ba3TiNb4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3TiNb4O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.94 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Ti–O bond distances ranging from 1.75–2.39 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–43°. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1269684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}