Materials Data on CdH14C8(NO3)2 by Materials Project

doi:10.17188/1733467

Title: Materials Data on CdH14C8(NO3)2 by Materials Project

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Abstract

CdC8H14(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two CdC8H14(NO3)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fourth C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1204503

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; CdH14C8(NO3)2; C-Cd-H-N-O

OSTI Identifier:: 1733467

DOI:: https://doi.org/10.17188/1733467

Citation Formats


                    The Materials Project. Materials Data on CdH14C8(NO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1733467.

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                    The Materials Project. Materials Data on CdH14C8(NO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733467

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                    The Materials Project. 2019.  
"Materials Data on CdH14C8(NO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733467.  https://www.osti.gov/servlets/purl/1733467. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1733467,

  title        = {Materials Data on CdH14C8(NO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdC8H14(NO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two CdC8H14(NO3)2 ribbons oriented in the (0, 1, 0) direction. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the second C+0.25+ site, C+0.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fourth C+0.25+ site, C+0.25+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 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 three C+0.25+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+0.25+ atom.},

  doi          = {10.17188/1733467},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1733467

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