Materials Data on K2Sn(AuS2)2 by Materials Project

doi:10.17188/1269706

Title: Materials Data on K2Sn(AuS2)2 by Materials Project

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Abstract

K2Sn(AuS2)2 crystallizes in the triclinic P-1 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 one Au1+ and seven S2- atoms. The K–Au bond length is 3.69 Å. There are a spread of K–S bond distances ranging from 3.25–3.92 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.44 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 2-coordinate geometry to two S2- atoms. Both Au–S bond lengths are 2.33 Å. In the second Au1+ site, Au1+ is bonded in a 2-coordinate geometry to one K1+ and two S2- atoms. Both Au–S bond lengths are 2.32 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.43–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-557121

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; K2Sn(AuS2)2; Au-K-S-Sn

OSTI Identifier:: 1269706

DOI:: https://doi.org/10.17188/1269706

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                    The Materials Project. Materials Data on K2Sn(AuS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269706.

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                    The Materials Project. Materials Data on K2Sn(AuS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269706

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                    The Materials Project. 2020.  
"Materials Data on K2Sn(AuS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269706.  https://www.osti.gov/servlets/purl/1269706. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269706,

  title        = {Materials Data on K2Sn(AuS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2Sn(AuS2)2 crystallizes in the triclinic P-1 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 one Au1+ and seven S2- atoms. The K–Au bond length is 3.69 Å. There are a spread of K–S bond distances ranging from 3.25–3.92 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.44 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 2-coordinate geometry to two S2- atoms. Both Au–S bond lengths are 2.33 Å. In the second Au1+ site, Au1+ is bonded in a 2-coordinate geometry to one K1+ and two S2- atoms. Both Au–S bond lengths are 2.32 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.43–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four K1+, one Au1+, and one Sn4+ atom. In the third S2- site, S2- is bonded to three K1+, one Au1+, and one Sn4+ atom to form distorted edge-sharing SK3SnAu square pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom.},

  doi          = {10.17188/1269706},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269706

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