Materials Data on Cd2H2SO6 by Materials Project

doi:10.17188/1279385

Title: Materials Data on Cd2H2SO6 by Materials Project

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Abstract

Cd2H2SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, and edges with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cd–O bond distances ranging from 2.23–2.46 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-634113

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; Cd2H2SO6; Cd-H-O-S

OSTI Identifier:: 1279385

DOI:: https://doi.org/10.17188/1279385

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                    The Materials Project. Materials Data on Cd2H2SO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279385.

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                    The Materials Project. Materials Data on Cd2H2SO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279385

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                    The Materials Project. 2020.  
"Materials Data on Cd2H2SO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279385.  https://www.osti.gov/servlets/purl/1279385. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1279385,

  title        = {Materials Data on Cd2H2SO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd2H2SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, and edges with three equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cd–O bond distances ranging from 2.23–2.46 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom.},

  doi          = {10.17188/1279385},

  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/10.17188/1279385

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