Materials Data on KAuSe5 by Materials Project

Abstract

KAuSe5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.50 Å) and four longer (3.76 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.80- atoms. There are four shorter (3.52 Å) and four longer (3.68 Å) K–Se bond lengths. Au3+ is bonded in a distorted linear geometry to two equivalent Se+0.80- atoms. Both Au–Se bond lengths are 2.46 Å. There are three inequivalent Se+0.80- sites. In the first Se+0.80- site, Se+0.80- is bonded in a distorted water-like geometry to two equivalent Se+0.80- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+, one Au3+, and one Se+0.80- atom. The Se–Se bond length is 2.40 Å. In the third Se+0.80- site, Se+0.80- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.80- atoms.