Materials Data on KSnS4 by Materials Project

doi:10.17188/1265080

Title: Materials Data on KSnS4 by Materials Project

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Abstract

KSnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are a spread of K–S bond distances ranging from 3.24–3.42 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of K–S bond distances ranging from 3.42–3.79 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two equivalent SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.92 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.58–2.64 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded to two K1+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing SK2Sn2more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-541379

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; KSnS4; K-S-Sn

OSTI Identifier:: 1265080

DOI:: https://doi.org/10.17188/1265080

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                    The Materials Project. Materials Data on KSnS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265080.

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                    The Materials Project. Materials Data on KSnS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265080

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                    The Materials Project. 2020.  
"Materials Data on KSnS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265080.  https://www.osti.gov/servlets/purl/1265080. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1265080,

  title        = {Materials Data on KSnS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KSnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S1- atoms. There are a spread of K–S bond distances ranging from 3.24–3.42 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S1- atoms. There are a spread of K–S bond distances ranging from 3.42–3.79 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five S1- atoms to form SnS5 trigonal bipyramids that share edges with two equivalent SnS6 octahedra and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.43–2.92 Å. In the second Sn3+ site, Sn3+ is bonded to six S1- atoms to form SnS6 octahedra that share an edgeedge with one SnS6 octahedra and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.58–2.64 Å. There are eight inequivalent S1- sites. In the first S1- site, S1- is bonded to two K1+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing SK2Sn2 trigonal pyramids. In the second S1- site, S1- is bonded in a water-like geometry to two S1- atoms. There are one shorter (2.04 Å) and one longer (2.09 Å) S–S bond lengths. In the third S1- site, S1- is bonded in a 4-coordinate geometry to two K1+ and two S1- atoms. The S–S bond length is 2.05 Å. In the fourth S1- site, S1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Sn3+, and one S1- atom. In the fifth S1- site, S1- is bonded in a 4-coordinate geometry to two K1+ and two Sn3+ atoms. In the sixth S1- site, S1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Sn3+ atoms. In the seventh S1- site, S1- is bonded to two K1+ and three Sn3+ atoms to form distorted SK2Sn3 square pyramids that share a cornercorner with one SK2Sn2 trigonal pyramid, an edgeedge with one SK2Sn3 square pyramid, and edges with two equivalent SK2Sn2 trigonal pyramids. In the eighth S1- site, S1- is bonded in a 4-coordinate geometry to two K1+, one Sn3+, and one S1- atom.},

  doi          = {10.17188/1265080},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1265080

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