Materials Data on Hf2SN2 by Materials Project

doi:10.17188/1349837

Title: Materials Data on Hf2SN2 by Materials Project

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Abstract

Hf2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.12 Å) and one longer (2.17 Å) Hf–N bond lengths. All Hf–S bond lengths are 2.81 Å. N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent SHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent SHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–47°. S2- is bonded to six equivalent Hf4+ atoms to form distorted SHf6 octahedra that share corners with twelve equivalent NHf4 tetrahedra, edges with six equivalent SHf6 octahedra, and edges with six equivalent NHf4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-1017567

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; Hf2SN2; Hf-N-S

OSTI Identifier:: 1349837

DOI:: https://doi.org/10.17188/1349837

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                    The Materials Project. Materials Data on Hf2SN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1349837.

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                    The Materials Project. Materials Data on Hf2SN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1349837

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                    The Materials Project. 2020.  
"Materials Data on Hf2SN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1349837.  https://www.osti.gov/servlets/purl/1349837. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1349837,

  title        = {Materials Data on Hf2SN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf2N2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent S2- atoms. There are three shorter (2.12 Å) and one longer (2.17 Å) Hf–N bond lengths. All Hf–S bond lengths are 2.81 Å. N3- is bonded to four equivalent Hf4+ atoms to form NHf4 tetrahedra that share corners with six equivalent SHf6 octahedra, corners with six equivalent NHf4 tetrahedra, edges with three equivalent SHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–47°. S2- is bonded to six equivalent Hf4+ atoms to form distorted SHf6 octahedra that share corners with twelve equivalent NHf4 tetrahedra, edges with six equivalent SHf6 octahedra, and edges with six equivalent NHf4 tetrahedra.},

  doi          = {10.17188/1349837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1349837

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