Materials Data on KH3CN by Materials Project

doi:10.17188/1705539

Title: Materials Data on KH3CN by Materials Project

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Abstract

KNH3C crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ethyne molecules and one KNH3 sheet oriented in the (1, 0, 0) direction. In the KNH3 sheet, K1+ is bonded in a 3-coordinate geometry to two equivalent N3- and four H+0.33- atoms. There are one shorter (2.91 Å) and one longer (2.98 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.79–3.12 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and three H+0.33- atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1191654

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; KH3CN; C-H-K-N

OSTI Identifier:: 1705539

DOI:: https://doi.org/10.17188/1705539

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                    The Materials Project. Materials Data on KH3CN by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705539.

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                    The Materials Project. Materials Data on KH3CN by Materials Project.  United States.  doi:https://doi.org/10.17188/1705539

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                    The Materials Project. 2019.  
"Materials Data on KH3CN by Materials Project".  United States.  doi:https://doi.org/10.17188/1705539.  https://www.osti.gov/servlets/purl/1705539. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1705539,

  title        = {Materials Data on KH3CN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNH3C crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ethyne molecules and one KNH3 sheet oriented in the (1, 0, 0) direction. In the KNH3 sheet, K1+ is bonded in a 3-coordinate geometry to two equivalent N3- and four H+0.33- atoms. There are one shorter (2.91 Å) and one longer (2.98 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.79–3.12 Å. N3- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and three H+0.33- atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one K1+ and one N3- atom.},

  doi          = {10.17188/1705539},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1705539

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