Crystal structure of gold hydride

•Volume expansion of metal hydrides is due to the increase in the s-band filling.•AuH structure is similar to that of Hg having one more s electron compared to Au.•Structure stability of both Hg and AuH is governed by the Hume-Rothery rule.

A number of transition metal hydrides with close-packed metal sublattices of fcc or hcp structures with hydrogen in octahedral interstitial positions were obtained by the high-pressure-hydrogen technique described by Ponyatovskii et al. (1982). In this paper we consider volume increase of metals by hydrogenation and possible crystal structure of gold hydride in relation with the structure of mercury, the nearest neighbor of Au in the Periodic table. Suggested structure of AuH has a basic tetragonal body-centered cell that is very similar to the mercury structure Hg-t I 2. The reasons of stability for this structure are discussed within the model of Fermi sphere–Brillouin zone interactions.