Materials Data on KH2CN5 by Materials Project

doi:10.17188/1691098

Title: Materials Data on KH2CN5 by Materials Project

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Abstract

KCN5H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N+1.40- atoms. There are a spread of K–N bond distances ranging from 2.79–3.22 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two N+1.40- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N+1.40- atom. In the third N+1.40- site, N+1.40- is bonded in a 4-coordinate geometry to two equivalent K1+ and two N+1.40- atoms. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N+1.40- atom. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211655

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; KH2CN5; C-H-K-N

OSTI Identifier:: 1691098

DOI:: https://doi.org/10.17188/1691098

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                    The Materials Project. Materials Data on KH2CN5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1691098.

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                    The Materials Project. Materials Data on KH2CN5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1691098

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                    The Materials Project. 2020.  
"Materials Data on KH2CN5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1691098.  https://www.osti.gov/servlets/purl/1691098. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1691098,

  title        = {Materials Data on KH2CN5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCN5H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N+1.40- atoms. There are a spread of K–N bond distances ranging from 2.79–3.22 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two N+1.40- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N+1.40- atom. In the third N+1.40- site, N+1.40- is bonded in a 4-coordinate geometry to two equivalent K1+ and two N+1.40- atoms. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to two equivalent K1+, one C4+, and one N+1.40- atom. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.},

  doi          = {10.17188/1691098},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1691098

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