Materials Data on HfTiN2 by Materials Project

doi:10.17188/1689321

Title: Materials Data on HfTiN2 by Materials Project

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Abstract

HfTiN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–N bond lengths are 2.22 Å. Ti2+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–N bond lengths are 2.18 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NHf3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1224286

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; HfTiN2; Hf-N-Ti

OSTI Identifier:: 1689321

DOI:: https://doi.org/10.17188/1689321

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                    The Materials Project. Materials Data on HfTiN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689321.

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                    The Materials Project. Materials Data on HfTiN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1689321

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                    The Materials Project. 2020.  
"Materials Data on HfTiN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1689321.  https://www.osti.gov/servlets/purl/1689321. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1689321,

  title        = {Materials Data on HfTiN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfTiN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–N bond lengths are 2.22 Å. Ti2+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–N bond lengths are 2.18 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NHf3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1689321},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1689321

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