Materials Data on BaLa2Ti3O10 by Materials Project

doi:10.17188/1680443

Title: Materials Data on BaLa2Ti3O10 by Materials Project

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Abstract

BaLa2Ti3O10 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.74 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.54–2.95 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1200651

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; BaLa2Ti3O10; Ba-La-O-Ti

OSTI Identifier:: 1680443

DOI:: https://doi.org/10.17188/1680443

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                    The Materials Project. Materials Data on BaLa2Ti3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680443.

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                    The Materials Project. Materials Data on BaLa2Ti3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680443

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                    The Materials Project. 2020.  
"Materials Data on BaLa2Ti3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680443.  https://www.osti.gov/servlets/purl/1680443. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1680443,

  title        = {Materials Data on BaLa2Ti3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLa2Ti3O10 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.74 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.54–2.95 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1680443},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680443

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