Materials Data on TiNbAlC by Materials Project

doi:10.17188/1749496

Title: Materials Data on TiNbAlC by Materials Project

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Abstract

TiNbAlC 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 2.88 Å. All Ti–C bond lengths are 2.12 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.89 Å. All Nb–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Nb atoms to form distorted AlTi3Nb3 cuboctahedra that share corners with six CNb6 octahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six CNb6 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 Nb atoms to form CNb6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CNb6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalentmore » CTi6 octahedra.« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1216714

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; TiNbAlC; Al-C-Nb-Ti

OSTI Identifier:: 1749496

DOI:: https://doi.org/10.17188/1749496

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                    The Materials Project. Materials Data on TiNbAlC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749496.

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                    The Materials Project. Materials Data on TiNbAlC by Materials Project.  United States.  doi:https://doi.org/10.17188/1749496

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                    The Materials Project. 2020.  
"Materials Data on TiNbAlC by Materials Project".  United States.  doi:https://doi.org/10.17188/1749496.  https://www.osti.gov/servlets/purl/1749496. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1749496,

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

  author       = {The Materials Project},

  abstractNote = {TiNbAlC 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 2.88 Å. All Ti–C bond lengths are 2.12 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.89 Å. All Nb–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Nb atoms to form distorted AlTi3Nb3 cuboctahedra that share corners with six CNb6 octahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six CNb6 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 Nb atoms to form CNb6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CNb6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CTi6 octahedra.},

  doi          = {10.17188/1749496},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1749496

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