Materials Data on TaZn2N3 by Materials Project

doi:10.17188/1663128

Title: Materials Data on TaZn2N3 by Materials Project

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Abstract

TaZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There is two shorter (1.93 Å) and two longer (2.00 Å) Ta–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent TaN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form corner-sharing NTa2Zn2 tetrahedra. In the second N3- site, N3- is bonded to one Ta5+ and three equivalent Zn2+ atoms to form corner-sharing NTaZn3 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1029387

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; TaZn2N3; N-Ta-Zn

OSTI Identifier:: 1663128

DOI:: https://doi.org/10.17188/1663128

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                    The Materials Project. Materials Data on TaZn2N3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663128.

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                    The Materials Project. Materials Data on TaZn2N3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663128

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                    The Materials Project. 2020.  
"Materials Data on TaZn2N3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663128.  https://www.osti.gov/servlets/purl/1663128. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1663128,

  title        = {Materials Data on TaZn2N3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There is two shorter (1.93 Å) and two longer (2.00 Å) Ta–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent TaN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form corner-sharing NTa2Zn2 tetrahedra. In the second N3- site, N3- is bonded to one Ta5+ and three equivalent Zn2+ atoms to form corner-sharing NTaZn3 tetrahedra.},

  doi          = {10.17188/1663128},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663128

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