Materials Data on RbFeS2 by Materials Project

RbFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.77 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Rb1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 11–75°. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Fe3+ atoms.