Materials Data on CdHg2SeO6 by Materials Project

doi:10.17188/1269312

Title: Materials Data on CdHg2SeO6 by Materials Project

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Abstract

Hg2CdSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.99 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-556369

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; CdHg2SeO6; Cd-Hg-O-Se

OSTI Identifier:: 1269312

DOI:: https://doi.org/10.17188/1269312

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                    The Materials Project. Materials Data on CdHg2SeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269312.

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                    The Materials Project. Materials Data on CdHg2SeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269312

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                    The Materials Project. 2020.  
"Materials Data on CdHg2SeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269312.  https://www.osti.gov/servlets/purl/1269312. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1269312,

  title        = {Materials Data on CdHg2SeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2CdSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.99 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Cd2+ atom.},

  doi          = {10.17188/1269312},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269312

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