Materials Data on RbAg3Se2 by Materials Project

Abstract

RbAg3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted face and edge-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.55–3.76 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–3.21 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.76 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.78 Å) Ag–Se bond lengths. 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 Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Ag1+ atoms.