Materials Data on Cs3HgCl5 by Materials Project

doi:10.17188/1201573

Title: Materials Data on Cs3HgCl5 by Materials Project

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Abstract

Cs3HgCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.41–3.78 Å. Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.51 Å) and one longer (2.60 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded to six Cs1+ atoms to form face-sharing ClCs6 octahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-27354

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; Cs3HgCl5; Cl-Cs-Hg

OSTI Identifier:: 1201573

DOI:: https://doi.org/10.17188/1201573

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                    The Materials Project. Materials Data on Cs3HgCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201573.

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                    The Materials Project. Materials Data on Cs3HgCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201573

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                    The Materials Project. 2020.  
"Materials Data on Cs3HgCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201573.  https://www.osti.gov/servlets/purl/1201573. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1201573,

  title        = {Materials Data on Cs3HgCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3HgCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.41–3.78 Å. Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.51 Å) and one longer (2.60 Å) Hg–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded to six Cs1+ atoms to form face-sharing ClCs6 octahedra. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom.},

  doi          = {10.17188/1201573},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201573

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