Materials Data on Hg2AsCl2 by Materials Project

doi:10.17188/1202352

Title: Materials Data on Hg2AsCl2 by Materials Project

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Abstract

Hg2AsCl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and three Cl1- atoms to form distorted HgAs2Cl3 trigonal bipyramids that share corners with two AsHg3As tetrahedra and edges with two equivalent HgAs2Cl3 trigonal bipyramids. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Cl bond distances ranging from 2.99–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one As2- and three Cl1- atoms. The Hg–As bond length is 2.55 Å. There are one shorter (2.50 Å) and two longer (2.73 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one As2- and five Cl1- atoms. The Hg–As bond length is 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 2.43–3.36 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two equivalent AsHg3As tetrahedra and corners with two equivalent HgAs2Cl3 trigonal bipyramids. The As–As bond length is 2.47 Å.more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-28224

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; Hg2AsCl2; As-Cl-Hg

OSTI Identifier:: 1202352

DOI:: https://doi.org/10.17188/1202352

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                    The Materials Project. Materials Data on Hg2AsCl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202352.

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                    The Materials Project. Materials Data on Hg2AsCl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202352

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                    The Materials Project. 2020.  
"Materials Data on Hg2AsCl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202352.  https://www.osti.gov/servlets/purl/1202352. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1202352,

  title        = {Materials Data on Hg2AsCl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg2AsCl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and three Cl1- atoms to form distorted HgAs2Cl3 trigonal bipyramids that share corners with two AsHg3As tetrahedra and edges with two equivalent HgAs2Cl3 trigonal bipyramids. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Cl bond distances ranging from 2.99–3.42 Å. In the second Hg2+ site, Hg2+ is bonded in a rectangular see-saw-like geometry to one As2- and three Cl1- atoms. The Hg–As bond length is 2.55 Å. There are one shorter (2.50 Å) and two longer (2.73 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one As2- and five Cl1- atoms. The Hg–As bond length is 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 2.43–3.36 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two equivalent AsHg3As tetrahedra and corners with two equivalent HgAs2Cl3 trigonal bipyramids. The As–As bond length is 2.47 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two equivalent AsHg3As tetrahedra and corners with two equivalent HgAs2Cl3 trigonal bipyramids. The As–As bond length is 2.45 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Hg2+ atoms.},

  doi          = {10.17188/1202352},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202352

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