Materials Data on Ba2TiO4 by Materials Project

doi:10.17188/1206687

Title: Materials Data on Ba2TiO4 by Materials Project

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Abstract

Ba2TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.32 Å. Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-3397

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; Ba2TiO4; Ba-O-Ti

OSTI Identifier:: 1206687

DOI:: https://doi.org/10.17188/1206687

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                    The Materials Project. Materials Data on Ba2TiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206687.

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                    The Materials Project. Materials Data on Ba2TiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206687

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                    The Materials Project. 2020.  
"Materials Data on Ba2TiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206687.  https://www.osti.gov/servlets/purl/1206687. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1206687,

  title        = {Materials Data on Ba2TiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.32 Å. Ti4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ti4+ atom.},

  doi          = {10.17188/1206687},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206687

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