Materials Data on HgPS3 by Materials Project

doi:10.17188/1201388

Title: Materials Data on HgPS3 by Materials Project

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Abstract

HgPS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgPS3 sheet oriented in the (0, 0, 1) direction. Hg1+ is bonded to four S2- atoms to form distorted edge-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-27178

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; HgPS3; Hg-P-S

OSTI Identifier:: 1201388

DOI:: https://doi.org/10.17188/1201388

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                    The Materials Project. Materials Data on HgPS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201388.

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                    The Materials Project. Materials Data on HgPS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201388

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                    The Materials Project. 2020.  
"Materials Data on HgPS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201388.  https://www.osti.gov/servlets/purl/1201388. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1201388,

  title        = {Materials Data on HgPS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgPS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HgPS3 sheet oriented in the (0, 0, 1) direction. Hg1+ is bonded to four S2- atoms to form distorted edge-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom.},

  doi          = {10.17188/1201388},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201388

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