Materials Data on Cs2Hg3H2I8O by Materials Project

doi:10.17188/1731225

Title: Materials Data on Cs2Hg3H2I8O by Materials Project

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Abstract

Cs2Hg3H2OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one O2- and eight I1- atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–I bond distances ranging from 4.10–4.44 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.76–2.95 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.75 Å) and two longer (3.02 Å) Hg–I bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 19 00:00:00 EDT 2018

Other Number(s):: mp-1105928

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; Cs2Hg3H2I8O; Cs-H-Hg-I-O

OSTI Identifier:: 1731225

DOI:: https://doi.org/10.17188/1731225

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                    The Materials Project. Materials Data on Cs2Hg3H2I8O by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1731225.

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                    The Materials Project. Materials Data on Cs2Hg3H2I8O by Materials Project.  United States.  doi:https://doi.org/10.17188/1731225

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                    The Materials Project. 2018.  
"Materials Data on Cs2Hg3H2I8O by Materials Project".  United States.  doi:https://doi.org/10.17188/1731225.  https://www.osti.gov/servlets/purl/1731225. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1731225,

  title        = {Materials Data on Cs2Hg3H2I8O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Hg3H2OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one O2- and eight I1- atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–I bond distances ranging from 4.10–4.44 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.76–2.95 Å. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.75 Å) and two longer (3.02 Å) Hg–I bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Hg2+ atom.},

  doi          = {10.17188/1731225},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 19 00:00:00 EDT 2018},

  month        = {Thu Jul 19 00:00:00 EDT 2018}

}

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DOI: https://doi.org/10.17188/1731225

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