Materials Data on Ce5S8 by Materials Project

Abstract

Ce5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with three equivalent CeS4 tetrahedra and edges with six equivalent CeS6 octahedra. There are three shorter (2.74 Å) and three longer (2.89 Å) Ce–S bond lengths. In the second Ce+3.20+ site, Ce+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing CeS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ce–S bond lengths are 2.76 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ce+3.20+ atoms. In the second S2- site, S2- is bonded to four Ce+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCe4 trigonal pyramids.