Materials Data on Ba2Ti6N2O11 by Materials Project

doi:10.17188/1290254

Title: Materials Data on Ba2Ti6N2O11 by Materials Project

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Abstract

Ba2Ti6N2O11 crystallizes in the triclinic P1 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 one N3- and ten O2- atoms. The Ba–N bond length is 3.27 Å. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. There are six 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 TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with two equivalent TiN2O4 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread ofmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-755881

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:: 1290254

DOI:: https://doi.org/10.17188/1290254

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                    The Materials Project. Materials Data on Ba2Ti6N2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290254.

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                    The Materials Project. Materials Data on Ba2Ti6N2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290254

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ti6N2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290254.  https://www.osti.gov/servlets/purl/1290254. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290254,

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

  author       = {The Materials Project},

  abstractNote = {Ba2Ti6N2O11 crystallizes in the triclinic P1 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 one N3- and ten O2- atoms. The Ba–N bond length is 3.27 Å. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. There are six 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 TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with two equivalent TiN2O4 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.85–2.28 Å. In the third Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with three TiO6 octahedra and edges with five TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are one shorter (2.00 Å) and one longer (2.01 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with three TiNO5 octahedra and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing TiN2O4 octahedra. The corner-sharing octahedral tilt angles are 25°. There are one shorter (2.10 Å) and one longer (2.26 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.86–2.03 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with four TiO6 octahedra and edges with three TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. The Ti–N bond length is 1.93 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids and edges with two equivalent OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear 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 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 to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with two equivalent NTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms.},

  doi          = {10.17188/1290254},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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