Materials Data on K3Sn4Au by Materials Project

Abstract

K3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to two equivalent Au and four equivalent Sn atoms. Both K–Au bond lengths are 3.58 Å. There are two shorter (3.71 Å) and two longer (3.92 Å) K–Sn bond lengths. In the second K site, K is bonded in a 1-coordinate geometry to one Au and eight Sn atoms. The K–Au bond length is 3.39 Å. There are a spread of K–Sn bond distances ranging from 3.71–3.97 Å. Au is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four equivalent K and one Au atom. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six K and one Au atom.