Materials Data on K3TlAu5 by Materials Project

Abstract

K3Au5Tl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to ten Au and one Tl atom. There are a spread of K–Au bond distances ranging from 3.41–3.82 Å. The K–Tl bond length is 3.78 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are two shorter (3.61 Å) and four longer (3.65 Å) K–Au bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent K and six Au atoms to form a mixture of edge and face-sharing AuK6Au6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.92 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a distorted q6 geometry to four equivalent K and six Au atoms. There are two shorter (2.84 Å) and two longer (2.89 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 1-coordinate geometry to six K, three Au, and one Tl atom. The Au–Tl bond length is 2.79 Å. Tl is bonded in a distorted water-like geometry to two equivalent K and two equivalent Au atoms.