Materials Data on Ti2GaN by Materials Project

doi:10.17188/1355467

Title: Materials Data on Ti2GaN by Materials Project

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Abstract

Ti2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent N atoms. All Ti–Ga bond lengths are 2.78 Å. All Ti–N bond lengths are 2.09 Å. Ga is bonded to six equivalent Ti atoms to form distorted GaTi6 cuboctahedra that share corners with six equivalent NTi6 octahedra, edges with six equivalent GaTi6 cuboctahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 18°. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent GaTi6 cuboctahedra, edges with six equivalent GaTi6 cuboctahedra, and edges with six equivalent NTi6 octahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-1025550

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; Ti2GaN; Ga-N-Ti

OSTI Identifier:: 1355467

DOI:: https://doi.org/10.17188/1355467

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                    The Materials Project. Materials Data on Ti2GaN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1355467.

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                    The Materials Project. Materials Data on Ti2GaN by Materials Project.  United States.  doi:https://doi.org/10.17188/1355467

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                    The Materials Project. 2020.  
"Materials Data on Ti2GaN by Materials Project".  United States.  doi:https://doi.org/10.17188/1355467.  https://www.osti.gov/servlets/purl/1355467. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1355467,

  title        = {Materials Data on Ti2GaN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent N atoms. All Ti–Ga bond lengths are 2.78 Å. All Ti–N bond lengths are 2.09 Å. Ga is bonded to six equivalent Ti atoms to form distorted GaTi6 cuboctahedra that share corners with six equivalent NTi6 octahedra, edges with six equivalent GaTi6 cuboctahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 18°. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent GaTi6 cuboctahedra, edges with six equivalent GaTi6 cuboctahedra, and edges with six equivalent NTi6 octahedra.},

  doi          = {10.17188/1355467},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1355467

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