Materials Data on K23(Sn3Au4)3 by Materials Project

Abstract

K23(Au4Sn3)3 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four Au and two Sn atoms. There are a spread of K–Au bond distances ranging from 3.17–3.72 Å. There are one shorter (3.74 Å) and one longer (3.85 Å) K–Sn bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to two equivalent Au and three Sn atoms. There are one shorter (3.38 Å) and one longer (3.45 Å) K–Au bond lengths. There are a spread of K–Sn bond distances ranging from 3.56–4.09 Å. In the third K site, K is bonded in a 4-coordinate geometry to four equivalent Au atoms. All K–Au bond lengths are 3.42 Å. In the fourth K site, K is bonded in a 3-coordinate geometry to two equivalent Au and two equivalent Sn atoms. Both K–Au bond lengths are 3.48 Å. There are one shorter (3.44 Å) and one longer (4.06 Å) K–Sn bond lengths. In the fifth K site, K is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All K–Sn bond lengths are 3.95 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to five K and two Sn atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to five K and two Sn atoms. There are one shorter (2.75 Å) and one longer (2.81 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted tetrahedral geometry to four equivalent Au atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six K and three Au atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to eight K and two equivalent Au atoms.