Materials Data on CdH4CN2Cl2O by Materials Project

doi:10.17188/1285093

Title: Materials Data on CdH4CN2Cl2O by Materials Project

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Abstract

CdCN2H4OCl2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdCN2H4OCl2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.59–2.82 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- 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 four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-697033

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; CdH4CN2Cl2O; C-Cd-Cl-H-N-O

OSTI Identifier:: 1285093

DOI:: https://doi.org/10.17188/1285093

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                    The Materials Project. Materials Data on CdH4CN2Cl2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285093.

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                    The Materials Project. Materials Data on CdH4CN2Cl2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1285093

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                    The Materials Project. 2020.  
"Materials Data on CdH4CN2Cl2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1285093.  https://www.osti.gov/servlets/purl/1285093. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1285093,

  title        = {Materials Data on CdH4CN2Cl2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdCN2H4OCl2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CdCN2H4OCl2 ribbon oriented in the (1, 0, 0) direction. Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.28 Å. There are a spread of Cd–Cl bond distances ranging from 2.59–2.82 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- 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 four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.},

  doi          = {10.17188/1285093},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285093

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