Materials Data on KHgSbS3 by Materials Project

doi:10.17188/1281553

Title: Materials Data on KHgSbS3 by Materials Project

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Abstract

KHgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of K–S bond distances ranging from 3.16–3.47 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.76 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.85 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.48 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent K1+, one Hg2+, and one Sb3+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Hg2+, and one Sb3+ atom to form a mixture of distorted edge andmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-6678

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; KHgSbS3; Hg-K-S-Sb

OSTI Identifier:: 1281553

DOI:: https://doi.org/10.17188/1281553

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                    The Materials Project. Materials Data on KHgSbS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281553.

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                    The Materials Project. Materials Data on KHgSbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281553

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                    The Materials Project. 2020.  
"Materials Data on KHgSbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281553.  https://www.osti.gov/servlets/purl/1281553. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1281553,

  title        = {Materials Data on KHgSbS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KHgSbS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of K–S bond distances ranging from 3.16–3.47 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.76 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.85 Å) Hg–S bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.48 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent K1+, one Hg2+, and one Sb3+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one Hg2+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK3HgSb trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two Hg2+, and one Sb3+ atom.},

  doi          = {10.17188/1281553},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281553

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