Materials Data on K3AsS3 by Materials Project

doi:10.17188/1676993

Title: Materials Data on K3AsS3 by Materials Project

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Abstract

K3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-1193111

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; K3AsS3; As-K-S

OSTI Identifier:: 1676993

DOI:: https://doi.org/10.17188/1676993

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                    The Materials Project. Materials Data on K3AsS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676993.

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                    The Materials Project. Materials Data on K3AsS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676993

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                    The Materials Project. 2020.  
"Materials Data on K3AsS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676993.  https://www.osti.gov/servlets/purl/1676993. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1676993,

  title        = {Materials Data on K3AsS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3AsS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.},

  doi          = {10.17188/1676993},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1676993

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