Materials Data on Cd2H3ClO3 by Materials Project

doi:10.17188/1199864

Title: Materials Data on Cd2H3ClO3 by Materials Project

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Abstract

Cd2H3O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted edge-sharing CdClO5 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. The Cd–Cl bond length is 2.77 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CdCl2O4 octahedra. All Cd–O bond lengths are 2.28 Å. Both Cd–Cl bond lengths are 2.89 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry tomore » three Cd2+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-24015

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; Cd2H3ClO3; Cd-Cl-H-O

OSTI Identifier:: 1199864

DOI:: https://doi.org/10.17188/1199864

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                    The Materials Project. Materials Data on Cd2H3ClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199864.

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                    The Materials Project. Materials Data on Cd2H3ClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199864

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                    The Materials Project. 2020.  
"Materials Data on Cd2H3ClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199864.  https://www.osti.gov/servlets/purl/1199864. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1199864,

  title        = {Materials Data on Cd2H3ClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd2H3O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted edge-sharing CdClO5 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. The Cd–Cl bond length is 2.77 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CdCl2O4 octahedra. All Cd–O bond lengths are 2.28 Å. Both Cd–Cl bond lengths are 2.89 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms.},

  doi          = {10.17188/1199864},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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