Materials Data on K6HgSe4 by Materials Project

doi:10.17188/1652078

Title: Materials Data on K6HgSe4 by Materials Project

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Abstract

K6HgSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one HgSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.25–3.39 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are three shorter (3.38 Å) and two longer (3.67 Å) K–Se bond lengths. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Hg2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1191206

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; K6HgSe4; Hg-K-Se

OSTI Identifier:: 1652078

DOI:: https://doi.org/10.17188/1652078

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                    The Materials Project. Materials Data on K6HgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652078.

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                    The Materials Project. Materials Data on K6HgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652078

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                    The Materials Project. 2020.  
"Materials Data on K6HgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652078.  https://www.osti.gov/servlets/purl/1652078. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1652078,

  title        = {Materials Data on K6HgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K6HgSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one HgSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.25–3.39 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are three shorter (3.38 Å) and two longer (3.67 Å) K–Se bond lengths. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Hg2+ atom.},

  doi          = {10.17188/1652078},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652078

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