Materials Data on In3SnAu4 by Materials Project

Abstract

Au4In3Sn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to two equivalent Au, six In, and one Sn atom. Both Au–Au bond lengths are 2.96 Å. There are four shorter (2.94 Å) and two longer (3.14 Å) Au–In bond lengths. The Au–Sn bond length is 2.83 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to two equivalent Au, five In, and two equivalent Sn atoms. Both Au–Au bond lengths are 2.99 Å. There are one shorter (2.81 Å) and four longer (2.94 Å) Au–In bond lengths. Both Au–Sn bond lengths are 3.17 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to two equivalent Au, three In, and four equivalent Sn atoms. There are one shorter (2.84 Å) and two longer (3.17 Å) Au–In bond lengths. All Au–Sn bond lengths are 2.94 Å. In the fourth Au site, Au is bonded in a 7-coordinate geometry to two equivalent Au and seven In atoms. There are a spread of Au–In bond distances ranging from 2.83–3.13 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to seven Au atoms. In the second In site, In is bonded in a 7-coordinate geometry to seven Au atoms. In the third In site, In is bonded in a 7-coordinate geometry to seven Au atoms. Sn is bonded in a 7-coordinate geometry to seven Au atoms.