Materials Data on HgPSe3 by Materials Project

doi:10.17188/1287642

Title: Materials Data on HgPSe3 by Materials Project

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Abstract

HgPSe3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two HgPSe3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.85 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg1+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-7293

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; HgPSe3; Hg-P-Se

OSTI Identifier:: 1287642

DOI:: https://doi.org/10.17188/1287642

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                    The Materials Project. Materials Data on HgPSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287642.

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                    The Materials Project. Materials Data on HgPSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287642

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                    The Materials Project. 2020.  
"Materials Data on HgPSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287642.  https://www.osti.gov/servlets/purl/1287642. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1287642,

  title        = {Materials Data on HgPSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HgPSe3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two HgPSe3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.85 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg1+ and one P5+ atom.},

  doi          = {10.17188/1287642},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287642

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