Materials Data on HgH2SeO5 by Materials Project

doi:10.17188/1200090

Title: Materials Data on HgH2SeO5 by Materials Project

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Abstract

HgH2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.32–3.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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 water-like geometry to two equivalent Hg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+, one H1+, and one Se6+ atom. In the fourth O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-24426

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; HgH2SeO5; H-Hg-O-Se

OSTI Identifier:: 1200090

DOI:: https://doi.org/10.17188/1200090

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                    The Materials Project. Materials Data on HgH2SeO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200090.

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                    The Materials Project. Materials Data on HgH2SeO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200090

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                    The Materials Project. 2020.  
"Materials Data on HgH2SeO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200090.  https://www.osti.gov/servlets/purl/1200090. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1200090,

  title        = {Materials Data on HgH2SeO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgH2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.32–3.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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 water-like geometry to two equivalent Hg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+, one H1+, and one Se6+ atom.},

  doi          = {10.17188/1200090},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200090

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