Materials Data on Li2NbS3 by Materials Project

Abstract

Li2NbS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four NbS6 octahedra, edges with four NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–S bond distances ranging from 2.57–2.67 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four NbS6 octahedra, edges with four NbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–S bond distances ranging from 2.54–2.68 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–S bond distances ranging from 2.59–2.61 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Nb–S bond distances ranging from 2.44–2.68 Å. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form NbS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Nb–S bond distances ranging from 2.43–2.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two Nb4+ atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the second S2- site, S2- is bonded to four Li1+ and two Nb4+ atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third S2- site, S2- is bonded to four Li1+ and two Nb4+ atoms to form a mixture of corner and edge-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.