Materials Data on Rb3InS3 by Materials Project

Abstract

Rb3InS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.44 Å) and two longer (3.88 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent InS4 tetrahedra, edges with three equivalent RbS6 octahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.32–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.57 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent RbS6 octahedra, edges with two equivalent RbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of In–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing SRb6In pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Rb1+ and two equivalent In3+ atoms.