Materials Data on Hg3SO6 by Materials Project

doi:10.17188/1205242

Title: Materials Data on Hg3SO6 by Materials Project

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Abstract

Hg3O2(SO4) crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–2.97 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Hg–O bond lengths are 2.11 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-30890

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; Hg3SO6; Hg-O-S

OSTI Identifier:: 1205242

DOI:: https://doi.org/10.17188/1205242

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                    The Materials Project. Materials Data on Hg3SO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205242.

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                    The Materials Project. Materials Data on Hg3SO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205242

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                    The Materials Project. 2020.  
"Materials Data on Hg3SO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205242.  https://www.osti.gov/servlets/purl/1205242. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1205242,

  title        = {Materials Data on Hg3SO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg3O2(SO4) crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.14–2.97 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Hg–O bond lengths are 2.11 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Hg2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom.},

  doi          = {10.17188/1205242},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205242

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