Materials Data on Nd5S8 by Materials Project

Abstract

Nd5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six S+1.88- atoms to form NdS6 octahedra that share corners with three equivalent NdS4 tetrahedra and edges with six equivalent NdS6 octahedra. There are three shorter (2.78 Å) and three longer (2.91 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded to four equivalent S+1.88- atoms to form corner-sharing NdS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Nd–S bond lengths are 2.73 Å. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted T-shaped geometry to three equivalent Nd3+ atoms. In the second S+1.88- site, S+1.88- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 trigonal pyramids.