Materials Data on Na2ZrS3 by Materials Project

Abstract

Na2ZrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent ZrS6 octahedra, edges with four equivalent ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–S bond distances ranging from 2.81–2.99 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six equivalent ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Na–S bond lengths are 2.83 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent ZrS6 octahedra, edges with four equivalent ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are two shorter (2.77 Å) and four longer (2.97 Å) Na–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–S bond distances ranging from 2.59–2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to four Na1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.