Materials Data on RbAg5Se3 by Materials Project

Abstract

RbAg5Se3 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.65 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.69–3.36 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 3.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four equivalent Ag1+ atoms. In the second Se2- site, Se2- is bonded to twelve Ag1+ atoms to form a mixture of distorted face and corner-sharing SeAg12 cuboctahedra.