Materials Data on Ba2Ti6N2O11 by Materials Project

doi:10.17188/1303797

Title: Materials Data on Ba2Ti6N2O11 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-775944

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; Ba2Ti6N2O11; Ba-N-O-Ti

OSTI Identifier:: 1303797

DOI:: https://doi.org/10.17188/1303797

Citation Formats


                    The Materials Project. Materials Data on Ba2Ti6N2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1303797.

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                    The Materials Project. Materials Data on Ba2Ti6N2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1303797

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ti6N2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1303797.  https://www.osti.gov/servlets/purl/1303797. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1303797,

  title        = {Materials Data on Ba2Ti6N2O11 by Materials Project},

  author       = {The Materials Project},

  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         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1303797

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Materials Data on Ba2Ti6N2O11 by Materials Project

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Ba2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to two N3- and nine O2- atoms. There are one shorter (3.25 Å) and one longer (3.36 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.75–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one N3- and ten O2- atoms. The Ba–N bond length is 3.14 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.27more »« less
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