Materials Data on K2Sn(AuS2)2 by Materials Project

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-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.