Materials Data on H8CBrN5O3 by Materials Project

doi:10.17188/1688962

Title: Materials Data on H8CBrN5O3 by Materials Project

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Abstract

CN5H6O2H2OBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hbr water molecules and four CN5H6O2 clusters. In each CN5H6O2 cluster, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+2.20- atom. The N–N bond length is 1.35 Å. In the second N+2.20- site, N+2.20- is bonded in a distorted trigonal planar geometry to one N+2.20- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.20- site, N+2.20- is bonded in a 3-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.04 Å. In the fourth N+2.20- site, N+2.20- is bonded in a trigonal non-coplanar geometry to one N+2.20- and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the fifth N+2.20- site, N+2.20- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1200933

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; H8CBrN5O3; Br-C-H-N-O

OSTI Identifier:: 1688962

DOI:: https://doi.org/10.17188/1688962

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                    The Materials Project. Materials Data on H8CBrN5O3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1688962.

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                    The Materials Project. Materials Data on H8CBrN5O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688962

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                    The Materials Project. 2019.  
"Materials Data on H8CBrN5O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688962.  https://www.osti.gov/servlets/purl/1688962. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1688962,

  title        = {Materials Data on H8CBrN5O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CN5H6O2H2OBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hbr water molecules and four CN5H6O2 clusters. In each CN5H6O2 cluster, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+2.20- atom. The N–N bond length is 1.35 Å. In the second N+2.20- site, N+2.20- is bonded in a distorted trigonal planar geometry to one N+2.20- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.20- site, N+2.20- is bonded in a 3-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.04 Å. In the fourth N+2.20- site, N+2.20- is bonded in a trigonal non-coplanar geometry to one N+2.20- and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the fifth N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.20- atom.},

  doi          = {10.17188/1688962},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1688962

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