Materials Data on La3TiGa5O14 by Materials Project

doi:10.17188/1740087

Title: Materials Data on La3TiGa5O14 by Materials Project

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Abstract

La3TiGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ti–O bond lengths are 1.99 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1211258

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; La3TiGa5O14; Ga-La-O-Ti

OSTI Identifier:: 1740087

DOI:: https://doi.org/10.17188/1740087

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                    The Materials Project. Materials Data on La3TiGa5O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740087.

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                    The Materials Project. Materials Data on La3TiGa5O14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740087

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                    The Materials Project. 2020.  
"Materials Data on La3TiGa5O14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740087.  https://www.osti.gov/servlets/purl/1740087. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740087,

  title        = {Materials Data on La3TiGa5O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3TiGa5O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.90 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ti–O bond lengths are 1.99 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.81 Å) and three longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.87 Å) and two longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms.},

  doi          = {10.17188/1740087},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1740087

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