Materials Data on CdCN3Cl2O by Materials Project

doi:10.17188/1740496

Title: Materials Data on CdCN3Cl2O by Materials Project

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Abstract

CdCN3OCl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CdCN3OCl2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to one N+0.33-, one O2-, and four Cl1- atoms. The Cd–N bond length is 3.08 Å. The Cd–O bond length is 2.99 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.59 Å. C3+ is bonded in a linear geometry to one N+0.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.20 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.11 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C3+ atom. O2- is bonded in a single-bond geometry to one Cd2+ and one C3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1196021

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; CdCN3Cl2O; C-Cd-Cl-N-O

OSTI Identifier:: 1740496

DOI:: https://doi.org/10.17188/1740496

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                    The Materials Project. Materials Data on CdCN3Cl2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740496.

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                    The Materials Project. Materials Data on CdCN3Cl2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1740496

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                    The Materials Project. 2020.  
"Materials Data on CdCN3Cl2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1740496.  https://www.osti.gov/servlets/purl/1740496. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1740496,

  title        = {Materials Data on CdCN3Cl2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdCN3OCl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CdCN3OCl2 ribbons oriented in the (1, 0, 0) direction. Cd2+ is bonded in a 6-coordinate geometry to one N+0.33-, one O2-, and four Cl1- atoms. The Cd–N bond length is 3.08 Å. The Cd–O bond length is 2.99 Å. There are a spread of Cd–Cl bond distances ranging from 2.52–2.59 Å. C3+ is bonded in a linear geometry to one N+0.33- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.20 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.11 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C3+ atom. O2- is bonded in a single-bond geometry to one Cd2+ and one C3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.},

  doi          = {10.17188/1740496},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1740496

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