Materials Data on KSnAuSe3 by Materials Project

Abstract

KAuSnSe3 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 Se2- atoms. There are four shorter (3.60 Å) and four longer (3.69 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.74 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.36 Å) and four longer (3.75 Å) K–Se bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.45 Å) and four longer (3.76 Å) K–Se bond lengths. Au1+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Au–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.65 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Au1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Sn4+ atoms.