Materials Data on Na5Li3(TiS4)2 by Materials Project

Abstract

Na5Li3Ti2S8 crystallizes in the monoclinic C2/c 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 distorted NaS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with five NaS6 octahedra, corners with two equivalent TiS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, edges with six NaS6 octahedra, an edgeedge with one LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Na–S bond distances ranging from 2.80–3.20 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with ten NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Na–S bond distances ranging from 2.78–3.01 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with four NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with four equivalent TiS4 tetrahedra, edges with six NaS6 octahedra, an edgeedge with one TiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. There are a spread of Na–S bond distances ranging from 2.83–3.36 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with seven NaS6 octahedra, corners with two equivalent TiS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with four NaS6 octahedra, and an edgeedge with one TiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–70°. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with ten NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Li–S bond distances ranging from 2.51–2.91 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with seven NaS6 octahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, edges with four NaS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of Ti–S bond distances ranging from 2.25–2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Na1+, two Li1+, and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+, two Li1+, and one Ti4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Na1+, two Li1+, and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+, one Li1+, and one Ti4+ atom.