Materials Data on TlHg(AsS2)3 by Materials Project

doi:10.17188/1277665

Title: Materials Data on TlHg(AsS2)3 by Materials Project

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Abstract

HgTl(AsS2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.45–3.54 Å. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.89 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.37 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+, one Tl1+,more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-6096

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; TlHg(AsS2)3; As-Hg-S-Tl

OSTI Identifier:: 1277665

DOI:: https://doi.org/10.17188/1277665

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                    The Materials Project. Materials Data on TlHg(AsS2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277665.

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                    The Materials Project. Materials Data on TlHg(AsS2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277665

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                    The Materials Project. 2020.  
"Materials Data on TlHg(AsS2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277665.  https://www.osti.gov/servlets/purl/1277665. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1277665,

  title        = {Materials Data on TlHg(AsS2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgTl(AsS2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.45–3.54 Å. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.89 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.37 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Hg2+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, two equivalent Tl1+, and one As3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two As3+ atoms.},

  doi          = {10.17188/1277665},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277665

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