Materials Data on TaTiAlC by Materials Project

doi:10.17188/1677852

Title: Materials Data on TaTiAlC by Materials Project

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Abstract

TiTaAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.12 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Ta atoms to form distorted AlTa3Ti3 cuboctahedra that share corners with six CTa6 octahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six CTa6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Ta atoms to form CTa6 octahedra that share corners with six equivalent AlTa3Ti3 cuboctahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six equivalent CTa6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTa3Ti3 cuboctahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six equivalentmore » CTi6 octahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1217909

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; TaTiAlC; Al-C-Ta-Ti

OSTI Identifier:: 1677852

DOI:: https://doi.org/10.17188/1677852

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                    The Materials Project. Materials Data on TaTiAlC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1677852.

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                    The Materials Project. Materials Data on TaTiAlC by Materials Project.  United States.  doi:https://doi.org/10.17188/1677852

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                    The Materials Project. 2020.  
"Materials Data on TaTiAlC by Materials Project".  United States.  doi:https://doi.org/10.17188/1677852.  https://www.osti.gov/servlets/purl/1677852. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1677852,

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

  author       = {The Materials Project},

  abstractNote = {TiTaAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.87 Å. All Ti–C bond lengths are 2.12 Å. Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Ta atoms to form distorted AlTa3Ti3 cuboctahedra that share corners with six CTa6 octahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six CTa6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Ta atoms to form CTa6 octahedra that share corners with six equivalent AlTa3Ti3 cuboctahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six equivalent CTa6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTa3Ti3 cuboctahedra, edges with six equivalent AlTa3Ti3 cuboctahedra, and edges with six equivalent CTi6 octahedra.},

  doi          = {10.17188/1677852},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1677852

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