Materials Data on CsH3AuN by Materials Project

Abstract

CsAuNH3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to six equivalent Au1-, one N3-, and two H1+ atoms. There are a spread of Cs–Au bond distances ranging from 3.67–3.90 Å. The Cs–N bond length is 3.31 Å. There are one shorter (3.25 Å) and one longer (3.45 Å) Cs–H bond lengths. Au1- is bonded in a 8-coordinate geometry to six equivalent Cs1+ and two equivalent Au1- atoms. There are one shorter (3.12 Å) and one longer (3.24 Å) Au–Au bond lengths. N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.