Materials Data on Rb3(FeS2)2 by Materials Project

Abstract

Rb3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.94 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent RbS6 octahedra. There are a spread of Rb–S bond distances ranging from 3.25–3.46 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent RbS6 octahedra, an edgeedge with one RbS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–64°. There are a spread of Fe–S bond distances ranging from 2.26–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Rb1+ and two equivalent Fe+2.50+ atoms.