Materials Data on Rb15Hg16 by Materials Project

Abstract

Rb15Hg16 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to six Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.87–4.25 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.76–3.99 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to six Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.68–4.25 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.74–3.96 Å. In the fifth Rb site, Rb is bonded in a 8-coordinate geometry to eight Hg atoms. There are four shorter (3.97 Å) and four longer (3.98 Å) Rb–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to five Rb and three equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.13 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six Rb and two equivalent Hg atoms. There are one shorter (3.09 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 9-coordinate geometry to six Rb and three equivalent Hg atoms. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to eight Rb and two equivalent Hg atoms.