Materials Data on Hg3AsS4Br by Materials Project

doi:10.17188/1268611

Title: Materials Data on Hg3AsS4Br by Materials Project

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Abstract

Hg3AsS4Br crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsS4Br sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Br1- atom. There are one shorter (2.50 Å) and two longer (2.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.04 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-555074

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; Hg3AsS4Br; As-Br-Hg-S

OSTI Identifier:: 1268611

DOI:: https://doi.org/10.17188/1268611

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                    The Materials Project. Materials Data on Hg3AsS4Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268611.

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                    The Materials Project. Materials Data on Hg3AsS4Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1268611

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                    The Materials Project. 2020.  
"Materials Data on Hg3AsS4Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1268611.  https://www.osti.gov/servlets/purl/1268611. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1268611,

  title        = {Materials Data on Hg3AsS4Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hg3AsS4Br crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Hg3AsS4Br sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 4-coordinate geometry to three S2- and one Br1- atom. There are one shorter (2.50 Å) and two longer (2.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.04 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.},

  doi          = {10.17188/1268611},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268611

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