Materials Data on Cd2Hg2H(SeO5)2 by Materials Project

doi:10.17188/1747158

Title: Materials Data on Cd2Hg2H(SeO5)2 by Materials Project

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Abstract

Hg2Cd2H(SeO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.69 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–3.05 Å. Cd2+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Cd–H bond length is 2.49 Å. There are a spread of Cd–O bond distances ranging from 2.23–2.38 Å. H1+ is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ atoms. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the third O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1213917

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; Cd2Hg2H(SeO5)2; Cd-H-Hg-O-Se

OSTI Identifier:: 1747158

DOI:: https://doi.org/10.17188/1747158

Citation Formats


                    The Materials Project. Materials Data on Cd2Hg2H(SeO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747158.

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                    The Materials Project. Materials Data on Cd2Hg2H(SeO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747158

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                    The Materials Project. 2020.  
"Materials Data on Cd2Hg2H(SeO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747158.  https://www.osti.gov/servlets/purl/1747158. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1747158,

  title        = {Materials Data on Cd2Hg2H(SeO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2Cd2H(SeO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.69 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–3.05 Å. Cd2+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Cd–H bond length is 2.49 Å. There are a spread of Cd–O bond distances ranging from 2.23–2.38 Å. H1+ is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ atoms. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg+1.50+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra.},

  doi          = {10.17188/1747158},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1747158

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