Materials Data on K3Si6H6N11 by Materials Project

doi:10.17188/1662604

Title: Materials Data on K3Si6H6N11 by Materials Project

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Abstract

K3Si6N11H6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.92 Å) and three longer (2.98 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are two shorter (2.97 Å) and six longer (3.38 Å) K–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent Si4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to four K1+ and two equivalent Si4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1212001

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; K3Si6H6N11; H-K-N-Si

OSTI Identifier:: 1662604

DOI:: https://doi.org/10.17188/1662604

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                    The Materials Project. Materials Data on K3Si6H6N11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662604.

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                    The Materials Project. Materials Data on K3Si6H6N11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662604

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                    The Materials Project. 2020.  
"Materials Data on K3Si6H6N11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662604.  https://www.osti.gov/servlets/purl/1662604. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1662604,

  title        = {Materials Data on K3Si6H6N11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Si6N11H6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.92 Å) and three longer (2.98 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are two shorter (2.97 Å) and six longer (3.38 Å) K–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, two equivalent Si4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to four K1+ and two equivalent Si4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1662604},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662604

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