Materials Data on Ta3Al4O14 by Materials Project

doi:10.17188/1711297

Title: Materials Data on Ta3Al4O14 by Materials Project

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Abstract

Ta3Al4O14 is Hydrophilite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1190518

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; Ta3Al4O14; Al-O-Ta

OSTI Identifier:: 1711297

DOI:: https://doi.org/10.17188/1711297

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                    The Materials Project. Materials Data on Ta3Al4O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711297.

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                    The Materials Project. Materials Data on Ta3Al4O14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711297

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                    The Materials Project. 2020.  
"Materials Data on Ta3Al4O14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711297.  https://www.osti.gov/servlets/purl/1711297. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1711297,

  title        = {Materials Data on Ta3Al4O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ta3Al4O14 is Hydrophilite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Al atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ta atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Al atoms.},

  doi          = {10.17188/1711297},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711297

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