Materials Data on NaCeS2 by Materials Project

Abstract

NaCeS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent CeS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent CeS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.86 Å) and two longer (3.15 Å) Na–S bond lengths. Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent CeS6 octahedra, edges with four equivalent CeS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.82 Å) and four longer (2.86 Å) Ce–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SNa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SNa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SNa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.82 Å) and two longer (2.86 Å) S–Ce bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SNa3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.86 Å) and one longer (3.15 Å) S–Na bond lengths. There are one shorter (2.82 Å) and two longer (2.86 Å) S–Ce bond lengths.