Materials Data on MnWN2 by Materials Project

doi:10.17188/1203071

Title: Materials Data on MnWN2 by Materials Project

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Abstract

MnWN2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W4+ is bonded to six N3- atoms to form WN6 octahedra that share corners with six equivalent MnN4 tetrahedra, edges with six equivalent WN6 octahedra, and edges with three equivalent MnN4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.34 Å) W–N bond lengths. Mn2+ is bonded to four N3- atoms to form MnN4 tetrahedra that share corners with six equivalent WN6 octahedra, corners with six equivalent MnN4 tetrahedra, and edges with three equivalent WN6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There is three shorter (1.81 Å) and one longer (2.01 Å) Mn–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ and three equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent W4+ and one Mn2+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-29026

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; MnWN2; Mn-N-W

OSTI Identifier:: 1203071

DOI:: https://doi.org/10.17188/1203071

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                    The Materials Project. Materials Data on MnWN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203071.

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                    The Materials Project. Materials Data on MnWN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203071

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                    The Materials Project. 2020.  
"Materials Data on MnWN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203071.  https://www.osti.gov/servlets/purl/1203071. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1203071,

  title        = {Materials Data on MnWN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnWN2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W4+ is bonded to six N3- atoms to form WN6 octahedra that share corners with six equivalent MnN4 tetrahedra, edges with six equivalent WN6 octahedra, and edges with three equivalent MnN4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.34 Å) W–N bond lengths. Mn2+ is bonded to four N3- atoms to form MnN4 tetrahedra that share corners with six equivalent WN6 octahedra, corners with six equivalent MnN4 tetrahedra, and edges with three equivalent WN6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There is three shorter (1.81 Å) and one longer (2.01 Å) Mn–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ and three equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent W4+ and one Mn2+ atom.},

  doi          = {10.17188/1203071},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203071

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