Materials Data on TlHg3As2Cl3 by Materials Project

doi:10.17188/1278925

Title: Materials Data on TlHg3As2Cl3 by Materials Project

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Abstract

Hg3TlAs2Cl3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. Both Hg–Cl bond lengths are 2.84 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four equivalent HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with four equivalent TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. Both Hg–As bond lengths are 2.58 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Hg–Cl bond lengths. Tl1+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and edges with four equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spreadmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-628647

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; TlHg3As2Cl3; As-Cl-Hg-Tl

OSTI Identifier:: 1278925

DOI:: https://doi.org/10.17188/1278925

Citation Formats


                    The Materials Project. Materials Data on TlHg3As2Cl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278925.

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                    The Materials Project. Materials Data on TlHg3As2Cl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278925

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                    The Materials Project. 2020.  
"Materials Data on TlHg3As2Cl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278925.  https://www.osti.gov/servlets/purl/1278925. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1278925,

  title        = {Materials Data on TlHg3As2Cl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg3TlAs2Cl3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. There are a spread of Hg–Cl bond distances ranging from 2.82–3.52 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and two Cl1- atoms. Both Hg–As bond lengths are 2.59 Å. Both Hg–Cl bond lengths are 2.84 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with four equivalent HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, and edges with four equivalent TlCl6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. Both Hg–As bond lengths are 2.58 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Hg–Cl bond lengths. Tl1+ is bonded to six Cl1- atoms to form distorted TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and edges with four equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Tl–Cl bond distances ranging from 3.03–3.40 Å. As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one HgAs2Cl4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. The As–As bond length is 2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and two equivalent Tl1+ atoms.},

  doi          = {10.17188/1278925},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278925

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