Materials Data on Ba2Ti6O13 by Materials Project

doi:10.17188/1301759

Title: Materials Data on Ba2Ti6O13 by Materials Project

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Abstract

Ba2Ti6O13 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 2.76–3.16 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-7733

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; Ba2Ti6O13; Ba-O-Ti

OSTI Identifier:: 1301759

DOI:: https://doi.org/10.17188/1301759

Citation Formats


                    The Materials Project. Materials Data on Ba2Ti6O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301759.

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                    The Materials Project. Materials Data on Ba2Ti6O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301759

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ti6O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301759.  https://www.osti.gov/servlets/purl/1301759. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1301759,

  title        = {Materials Data on Ba2Ti6O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ti6O13 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 2.76–3.16 Å. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti+3.67+ atoms.},

  doi          = {10.17188/1301759},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301759

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