Materials Data on Cu6Hg3(AsS3)4 by Materials Project

doi:10.17188/1278930

Title: Materials Data on Cu6Hg3(AsS3)4 by Materials Project

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Abstract

Cu6Hg3(AsS3)4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.39 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.62 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.32 Å.more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-6287

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; Cu6Hg3(AsS3)4; As-Cu-Hg-S

OSTI Identifier:: 1278930

DOI:: https://doi.org/10.17188/1278930

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                    The Materials Project. Materials Data on Cu6Hg3(AsS3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278930.

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                    The Materials Project. Materials Data on Cu6Hg3(AsS3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278930

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                    The Materials Project. 2020.  
"Materials Data on Cu6Hg3(AsS3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278930.  https://www.osti.gov/servlets/purl/1278930. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1278930,

  title        = {Materials Data on Cu6Hg3(AsS3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu6Hg3(AsS3)4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HgS4 tetrahedra and corners with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.39 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with two equivalent HgS4 tetrahedra and corners with six CuS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.56–2.62 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to two Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra. In the third S2- site, S2- is bonded to one Cu1+, two equivalent Hg2+, and one As3+ atom to form distorted corner-sharing SCuHg2As tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Hg2+, and one As3+ atom to form corner-sharing SCu2HgAs tetrahedra.},

  doi          = {10.17188/1278930},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278930

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