Materials Data on BaTiO3 by Materials Project

doi:10.17188/1183480

Title: Materials Data on BaTiO3 by Materials Project

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Abstract

BaTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-19990

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; BaTiO3; Ba-O-Ti

OSTI Identifier:: 1183480

DOI:: https://doi.org/10.17188/1183480

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                    The Materials Project. Materials Data on BaTiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1183480.

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                    The Materials Project. Materials Data on BaTiO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1183480

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                    The Materials Project. 2020.  
"Materials Data on BaTiO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1183480.  https://www.osti.gov/servlets/purl/1183480. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1183480,

  title        = {Materials Data on BaTiO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1183480},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1183480

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