Materials Data on Rb2TlAu3 by Materials Project

Abstract

Rb2Au3Tl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Au1- atoms. There are a spread of Rb–Au bond distances ranging from 3.64–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to two equivalent Rb1+, eight Au1-, and two equivalent Tl1+ atoms. Both Rb–Rb bond lengths are 3.80 Å. There are a spread of Rb–Au bond distances ranging from 3.55–4.12 Å. Both Rb–Tl bond lengths are 3.97 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six Rb1+ and six Au1- atoms to form a mixture of corner, edge, and face-sharing AuRb6Au6 cuboctahedra. There are four shorter (2.87 Å) and two longer (2.91 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 1-coordinate geometry to six Rb1+, two equivalent Au1-, and one Tl1+ atom. The Au–Tl bond length is 2.82 Å. Tl1+ is bonded in an L-shaped geometry to two equivalent Rb1+ and two equivalent Au1- atoms.