Materials Data on BaLa4Ti4O15 by Materials Project

doi:10.17188/1738376

Title: Materials Data on BaLa4Ti4O15 by Materials Project

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Abstract

BaLa4Ti4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–2.93 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.88 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 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 six TiO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–19°. There is three shorter (1.97 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and a faceface with one BaO12 cuboctahedra.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1228002

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; BaLa4Ti4O15; Ba-La-O-Ti

OSTI Identifier:: 1738376

DOI:: https://doi.org/10.17188/1738376

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                    The Materials Project. Materials Data on BaLa4Ti4O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738376.

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                    The Materials Project. Materials Data on BaLa4Ti4O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738376

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                    The Materials Project. 2020.  
"Materials Data on BaLa4Ti4O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738376.  https://www.osti.gov/servlets/purl/1738376. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1738376,

  title        = {Materials Data on BaLa4Ti4O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLa4Ti4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–2.93 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.88 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 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 six TiO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–19°. There is three shorter (1.97 Å) and three longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1738376},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738376

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