Materials Data on Na2In5Au6 by Materials Project

Abstract

Na2Au6In5 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to one Na, six equivalent Au, and eight In atoms. The Na–Na bond length is 3.26 Å. There are two shorter (3.21 Å) and four longer (3.25 Å) Na–Au bond lengths. There are a spread of Na–In bond distances ranging from 3.47–3.59 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 7-coordinate geometry to three equivalent Na and four In atoms. There are a spread of Au–In bond distances ranging from 2.76–2.96 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six In atoms. There are four shorter (2.91 Å) and two longer (2.95 Å) Au–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to three equivalent Na and six Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to four equivalent Na and four Au atoms. In the third In site, In is bonded in a cuboctahedral geometry to twelve equivalent Au atoms.