Materials Data on Cd2H11C2NCl5O2 by Materials Project

doi:10.17188/1672378

Title: Materials Data on Cd2H11C2NCl5O2 by Materials Project

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Abstract

((CH3)2NH2)2(Cd2H2OCl5)2H2O2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four dimethylazanium molecules; four water molecules; and two Cd2H2OCl5 ribbons oriented in the (0, 0, 1) direction. In each Cd2H2OCl5 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.62–2.75 Å. In the second Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.39 Å. There are a spread of Cd–Cl bond distances ranging from 2.57–2.79 Å. There are two inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.82+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1197532

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; Cd2H11C2NCl5O2; C-Cd-Cl-H-N-O

OSTI Identifier:: 1672378

DOI:: https://doi.org/10.17188/1672378

Citation Formats


                    The Materials Project. Materials Data on Cd2H11C2NCl5O2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672378.

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                    The Materials Project. Materials Data on Cd2H11C2NCl5O2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672378

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                    The Materials Project. 2020.  
"Materials Data on Cd2H11C2NCl5O2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672378.  https://www.osti.gov/servlets/purl/1672378. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1672378,

  title        = {Materials Data on Cd2H11C2NCl5O2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {((CH3)2NH2)2(Cd2H2OCl5)2H2O2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four dimethylazanium molecules; four water molecules; and two Cd2H2OCl5 ribbons oriented in the (0, 0, 1) direction. In each Cd2H2OCl5 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.62–2.75 Å. In the second Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.39 Å. There are a spread of Cd–Cl bond distances ranging from 2.57–2.79 Å. There are two inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.82+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cd2+ atom.},

  doi          = {10.17188/1672378},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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