Materials Data on BaTbO3 by Materials Project

doi:10.17188/1694719

Title: Materials Data on BaTbO3 by Materials Project

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Abstract

BaTbO3 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 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.26 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 2.68–3.27 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Tb–O bond distances ranging from 2.27–2.31 Å. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Tb–O bond distances ranging from 2.25–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tb4+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two Tb4+ atoms to form a mixture of distortedmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1182811

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; BaTbO3; Ba-O-Tb

OSTI Identifier:: 1694719

DOI:: https://doi.org/10.17188/1694719

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                    The Materials Project. Materials Data on BaTbO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1694719.

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                    The Materials Project. Materials Data on BaTbO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1694719

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                    The Materials Project. 2019.  
"Materials Data on BaTbO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1694719.  https://www.osti.gov/servlets/purl/1694719. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1694719,

  title        = {Materials Data on BaTbO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTbO3 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 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.26 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 2.68–3.27 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Tb–O bond distances ranging from 2.27–2.31 Å. In the second Tb4+ site, Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Tb–O bond distances ranging from 2.25–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tb4+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Tb4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tb4+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Tb4+ atoms.},

  doi          = {10.17188/1694719},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1694719

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