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Title: Materials Data on Ba2Ti6N2O11 by Materials Project

Abstract

Ba2Ti6N2O11 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 2.73–3.25 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with three TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with two equivalent TiN3O3 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.04 Å) and one longer (2.07 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.86–2.38 Å. In the third Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. The Ti–N bond length is 2.00 Å. There aremore » a spread of Ti–O bond distances ranging from 1.95–2.04 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775944
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; Ba2Ti6N2O11; Ba-N-O-Ti
OSTI Identifier:
1303797
DOI:
10.17188/1303797

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Ti6N2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303797.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Ti6N2O11 by Materials Project. United States. doi:10.17188/1303797.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2Ti6N2O11 by Materials Project". United States. doi:10.17188/1303797. https://www.osti.gov/servlets/purl/1303797. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1303797,
title = {Materials Data on Ba2Ti6N2O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2Ti6N2O11 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 2.73–3.25 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with three TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with two equivalent TiN3O3 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.04 Å) and one longer (2.07 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.86–2.38 Å. In the third Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1303797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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