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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Sn(AuS2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSnAuS3 by Materials Project

KAuSnS3 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 S2- atoms. There are four shorter (3.25 Å) and four longer (3.65 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.22 Å) and four longer (3.66 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.54 Å) and four longer (3.67 Å) K–S bond lengths. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.71 Å) K–S bond lengths. Au1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.51 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form edge-sharing SnS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Au1+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗