Materials Data on KH13CBrNO7 by Materials Project

doi:10.17188/1184647

Title: Materials Data on KH13CBrNO7 by Materials Project

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Abstract

KCNH11O6H2OBr crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrobromic acid molecules; four water molecules; and two KCNH11O6 ribbons oriented in the (1, 0, 0) direction. In each KCNH11O6 ribbon, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.94 Å. C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. Both N–O bond lengths are 1.24 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-600177

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; KH13CBrNO7; Br-C-H-K-N-O

OSTI Identifier:: 1184647

DOI:: https://doi.org/10.17188/1184647

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                    The Materials Project. Materials Data on KH13CBrNO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1184647.

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                    The Materials Project. Materials Data on KH13CBrNO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1184647

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                    The Materials Project. 2020.  
"Materials Data on KH13CBrNO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1184647.  https://www.osti.gov/servlets/purl/1184647. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1184647,

  title        = {Materials Data on KH13CBrNO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCNH11O6H2OBr crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrobromic acid molecules; four water molecules; and two KCNH11O6 ribbons oriented in the (1, 0, 0) direction. In each KCNH11O6 ribbon, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.94 Å. C4+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. Both N–O bond lengths are 1.24 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3- atom.},

  doi          = {10.17188/1184647},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1184647

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