Materials Data on KH2C4N3O4 by Materials Project

doi:10.17188/1711047

Title: Materials Data on KH2C4N3O4 by Materials Project

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Abstract

KC3N2O3CNOH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules; one KC3N2O3 sheet oriented in the (0, 0, 1) direction; and four ~{n}-methylidenehydroxylamine molecules. In the KC3N2O3 sheet, K1+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The K–N bond length is 2.79 Å. There are one shorter (2.64 Å) and two longer (2.69 Å) K–O bond lengths. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.23 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.25 Å. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1212361

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; KH2C4N3O4; C-H-K-N-O

OSTI Identifier:: 1711047

DOI:: https://doi.org/10.17188/1711047

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                    The Materials Project. Materials Data on KH2C4N3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711047.

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                    The Materials Project. Materials Data on KH2C4N3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711047

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                    The Materials Project. 2020.  
"Materials Data on KH2C4N3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711047.  https://www.osti.gov/servlets/purl/1711047. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1711047,

  title        = {Materials Data on KH2C4N3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KC3N2O3CNOH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules; one KC3N2O3 sheet oriented in the (0, 0, 1) direction; and four ~{n}-methylidenehydroxylamine molecules. In the KC3N2O3 sheet, K1+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The K–N bond length is 2.79 Å. There are one shorter (2.64 Å) and two longer (2.69 Å) K–O bond lengths. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.23 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.25 Å. In the third C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one K1+ and two C+3.50+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.50+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C+3.50+ atom.},

  doi          = {10.17188/1711047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1711047

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