Materials Data on Rb3Sb2I9 by Materials Project

Abstract

Rb3Sb2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.82–4.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.33 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.83–4.11 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Sb–I bond distances ranging from 2.91–3.25 Å. In the second Sb3+ site, Sb3+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Sb–I bond distances ranging from 2.92–3.23 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to three Rb1+ and one Sb3+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth I1- site, I1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing IRb3Sb2 trigonal bipyramids. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Sb3+ atoms. In the seventh I1- site, I1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing IRb3Sb2 trigonal bipyramids. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sb3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Sb3+ atom.