Materials Data on NaYZrS4 by Materials Project

Abstract

NaYZrS4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent ZrS6 octahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Na–S bond lengths are 2.96 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share edges with two equivalent YS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are four shorter (2.72 Å) and two longer (2.73 Å) Y–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.55 Å) and four longer (2.63 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+, one Y3+, and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing SNa2YZr2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Y3+, and one Zr4+ atom.