Materials Data on NaH8CN5O3 by Materials Project

doi:10.17188/1717325

Title: Materials Data on NaH8CN5O3 by Materials Project

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Abstract

NaCN5H8O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NaCN5H8O3 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded to one N+1.40- and five O2- atoms to form edge-sharing NaNO5 octahedra. The Na–N bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+, one N+1.40-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.76 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a water-like geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210388

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; NaH8CN5O3; C-H-N-Na-O

OSTI Identifier:: 1717325

DOI:: https://doi.org/10.17188/1717325

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                    The Materials Project. Materials Data on NaH8CN5O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1717325.

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                    The Materials Project. Materials Data on NaH8CN5O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717325

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                    The Materials Project. 2020.  
"Materials Data on NaH8CN5O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717325.  https://www.osti.gov/servlets/purl/1717325. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1717325,

  title        = {Materials Data on NaH8CN5O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCN5H8O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NaCN5H8O3 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded to one N+1.40- and five O2- atoms to form edge-sharing NaNO5 octahedra. The Na–N bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+, one N+1.40-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.76 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a water-like geometry to two N+1.40- atoms. The N–N bond length is 1.31 Å. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one Na1+ and two N+1.40- atoms. There are eight 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- and one O2- atom. The H–O bond length is 1.01 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 N+1.40- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},

  doi          = {10.17188/1717325},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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