Materials Data on Cs3Re3(SI)4 by Materials Project

Abstract

Cs3Re3(SI)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to four equivalent S2- and six I1- atoms. All Cs–S bond lengths are 3.72 Å. There are two shorter (4.05 Å) and four longer (4.10 Å) Cs–I bond lengths. Re3+ is bonded to four equivalent S2- and one I1- atom to form edge-sharing ReS4I square pyramids. All Re–S bond lengths are 2.43 Å. The Re–I bond length is 2.83 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded to six equivalent Cs1+ atoms to form distorted corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°.