Materials Data on Cs3Sn4Au by Materials Project

Abstract

Cs3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to three Sn atoms. There are one shorter (3.76 Å) and two longer (3.88 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and four equivalent Sn atoms. Both Cs–Au bond lengths are 4.01 Å. There are two shorter (3.77 Å) and two longer (4.34 Å) Cs–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Cs and four Sn atoms. There are two shorter (2.81 Å) and two longer (2.82 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 Cs, one Au, and three Sn atoms. There are two shorter (3.00 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Cs, one Au, and two equivalent Sn atoms.