Materials Data on TaVN2 by Materials Project

doi:10.17188/1721917

Title: Materials Data on TaVN2 by Materials Project

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Abstract

TaVN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta3+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) Ta–N bond lengths. V3+ is bonded to six N3- atoms to form VN6 octahedra that share corners with six equivalent VN6 octahedra, edges with four equivalent VN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) V–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ta3+ and four equivalent V3+ atoms to form a mixture of corner and edge-sharing NTa2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ta3+ and two equivalent V3+ atoms to form NTa4V2 octahedra that share corners with six equivalent NTa4V2 octahedra and edges with twelve NTa2V4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1217820

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; TaVN2; N-Ta-V

OSTI Identifier:: 1721917

DOI:: https://doi.org/10.17188/1721917

Citation Formats


                    The Materials Project. Materials Data on TaVN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721917.

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                    The Materials Project. Materials Data on TaVN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721917

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                    The Materials Project. 2020.  
"Materials Data on TaVN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721917.  https://www.osti.gov/servlets/purl/1721917. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1721917,

  title        = {Materials Data on TaVN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaVN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta3+ is bonded to six N3- atoms to form TaN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with four equivalent TaN6 octahedra, and edges with eight equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) Ta–N bond lengths. V3+ is bonded to six N3- atoms to form VN6 octahedra that share corners with six equivalent VN6 octahedra, edges with four equivalent VN6 octahedra, and edges with eight equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.16 Å) V–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ta3+ and four equivalent V3+ atoms to form a mixture of corner and edge-sharing NTa2V4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ta3+ and two equivalent V3+ atoms to form NTa4V2 octahedra that share corners with six equivalent NTa4V2 octahedra and edges with twelve NTa2V4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1721917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1721917

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