Materials Data on KSnAuSe3 by Materials Project

doi:10.17188/1666991

Title: Materials Data on KSnAuSe3 by Materials Project

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Abstract

KAuSnSe3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.60 Å) and four longer (3.69 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.74 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.75 Å) K–Se bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.76 Å) K–Se bond lengths. Au1+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Au–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Sn–Se bondmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1223442

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; KSnAuSe3; Au-K-Se-Sn

OSTI Identifier:: 1666991

DOI:: https://doi.org/10.17188/1666991

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                    The Materials Project. Materials Data on KSnAuSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666991.

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                    The Materials Project. Materials Data on KSnAuSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666991

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                    The Materials Project. 2020.  
"Materials Data on KSnAuSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666991.  https://www.osti.gov/servlets/purl/1666991. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1666991,

  title        = {Materials Data on KSnAuSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAuSnSe3 crystallizes in the tetragonal P4cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.60 Å) and four longer (3.69 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.74 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.75 Å) K–Se bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.76 Å) K–Se bond lengths. Au1+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Au–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Au1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.},

  doi          = {10.17188/1666991},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1666991

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