Materials Data on Ba2Ti2O5 by Materials Project

doi:10.17188/1475690

Title: Materials Data on Ba2Ti2O5 by Materials Project

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Abstract

Ba2Ti2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.06 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. There is two shorter (1.91 Å) and two longer (1.95 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1076521

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; Ba2Ti2O5; Ba-O-Ti

OSTI Identifier:: 1475690

DOI:: https://doi.org/10.17188/1475690

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                    The Materials Project. Materials Data on Ba2Ti2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1475690.

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                    The Materials Project. Materials Data on Ba2Ti2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1475690

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ti2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1475690.  https://www.osti.gov/servlets/purl/1475690. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1475690,

  title        = {Materials Data on Ba2Ti2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ti2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.06 Å) and two longer (2.10 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to four O2- atoms to form TiO4 trigonal pyramids that share corners with two equivalent TiO6 octahedra and corners with two equivalent TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 13°. There is two shorter (1.91 Å) and two longer (1.95 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti3+ atoms.},

  doi          = {10.17188/1475690},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1475690

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