Materials Data on H6CN3ClO by Materials Project

doi:10.17188/1199799

Title: Materials Data on H6CN3ClO by Materials Project

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Abstract

CN3H6OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four CN3H6OCl ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a trigonal planar geometry to two N+2.33- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal non-coplanar geometry to one N+2.33- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-23909

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; H6CN3ClO; C-Cl-H-N-O

OSTI Identifier:: 1199799

DOI:: https://doi.org/10.17188/1199799

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                    The Materials Project. Materials Data on H6CN3ClO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199799.

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                    The Materials Project. Materials Data on H6CN3ClO by Materials Project.  United States.  doi:https://doi.org/10.17188/1199799

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                    The Materials Project. 2020.  
"Materials Data on H6CN3ClO by Materials Project".  United States.  doi:https://doi.org/10.17188/1199799.  https://www.osti.gov/servlets/purl/1199799. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1199799,

  title        = {Materials Data on H6CN3ClO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CN3H6OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four CN3H6OCl ribbons oriented in the (1, 0, 0) direction. C4+ is bonded in a trigonal planar geometry to two N+2.33- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal non-coplanar geometry to one N+2.33- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in an L-shaped geometry to two H1+ atoms.},

  doi          = {10.17188/1199799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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