Materials Data on CsHgCl3 by Materials Project

doi:10.17188/1282550

Title: Materials Data on CsHgCl3 by Materials Project

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Abstract

CsHgCl3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to eight Cl1- atoms. There are four shorter (3.26 Å) and four longer (4.02 Å) Cs–Cl bond lengths. Hg2+ is bonded to five Cl1- atoms to form corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.39–3.06 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Hg2+ atom to form a mixture of corner and edge-sharing ClCs4Hg square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-675010

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; CsHgCl3; Cl-Cs-Hg

OSTI Identifier:: 1282550

DOI:: https://doi.org/10.17188/1282550

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                    The Materials Project. Materials Data on CsHgCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282550.

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                    The Materials Project. Materials Data on CsHgCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282550

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                    The Materials Project. 2020.  
"Materials Data on CsHgCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282550.  https://www.osti.gov/servlets/purl/1282550. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1282550,

  title        = {Materials Data on CsHgCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsHgCl3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to eight Cl1- atoms. There are four shorter (3.26 Å) and four longer (4.02 Å) Cs–Cl bond lengths. Hg2+ is bonded to five Cl1- atoms to form corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.39–3.06 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Hg2+ atom to form a mixture of corner and edge-sharing ClCs4Hg square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two equivalent Hg2+ atoms.},

  doi          = {10.17188/1282550},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282550

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