Materials Data on Hg2H10C3NCl5 by Materials Project

doi:10.17188/1184654

Title: Materials Data on Hg2H10C3NCl5 by Materials Project

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Abstract

Hg2Cl5C3H7NH3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two trimethylazanium molecules and one Hg2Cl5 sheet oriented in the (0, 1, 0) direction. In the Hg2Cl5 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.36–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.41–3.23 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Hg2+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-571435

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; Hg2H10C3NCl5; C-Cl-H-Hg-N

OSTI Identifier:: 1184654

DOI:: https://doi.org/10.17188/1184654

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                    The Materials Project. Materials Data on Hg2H10C3NCl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1184654.

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                    The Materials Project. Materials Data on Hg2H10C3NCl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1184654

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                    The Materials Project. 2020.  
"Materials Data on Hg2H10C3NCl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1184654.  https://www.osti.gov/servlets/purl/1184654. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1184654,

  title        = {Materials Data on Hg2H10C3NCl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2Cl5C3H7NH3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two trimethylazanium molecules and one Hg2Cl5 sheet oriented in the (0, 1, 0) direction. In the Hg2Cl5 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.36–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.41–3.23 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Hg2+ atoms.},

  doi          = {10.17188/1184654},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1184654

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