Materials Data on K2Y4Sn2S11 by Materials Project

doi:10.17188/1271656

Title: Materials Data on K2Y4Sn2S11 by Materials Project

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Abstract

K2Y4Sn2S11 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.37 Å) and four longer (3.68 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.43–3.90 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one SnS4 tetrahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Y–S bond distances ranging from 2.70–2.82 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent YS6 octahedra and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.40 Å) and two longer (2.47 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Y3+more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-560785

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; K2Y4Sn2S11; K-S-Sn-Y

OSTI Identifier:: 1271656

DOI:: https://doi.org/10.17188/1271656

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                    The Materials Project. Materials Data on K2Y4Sn2S11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271656.

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                    The Materials Project. Materials Data on K2Y4Sn2S11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271656

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                    The Materials Project. 2020.  
"Materials Data on K2Y4Sn2S11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271656.  https://www.osti.gov/servlets/purl/1271656. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1271656,

  title        = {Materials Data on K2Y4Sn2S11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2Y4Sn2S11 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.37 Å) and four longer (3.68 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.43–3.90 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one SnS4 tetrahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Y–S bond distances ranging from 2.70–2.82 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent YS6 octahedra and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are two shorter (2.40 Å) and two longer (2.47 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Y3+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one K1+ and four equivalent Y3+ atoms.},

  doi          = {10.17188/1271656},

  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/10.17188/1271656

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