Materials Data on Cs2LiNbS4 by Materials Project
Cs2LiNbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven S2- atoms to form distorted CsS7 pentagonal bipyramids that share corners with four equivalent CsS7 pentagonal bipyramids, a cornercorner with one NbS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, edges with four equivalent CsS7 pentagonal bipyramids, and edges with three equivalent NbS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.51–3.81 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CsS7 pentagonal bipyramids, corners with two equivalent NbS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.54 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share a cornercorner with one CsS7 pentagonal bipyramid, corners with two equivalent LiS4 tetrahedra, edges with three equivalent CsS7 pentagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Li1+, and one Nb5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+, two equivalent Li1+, and one Nb5+ atom. In the third S2- site, S2- is bonded to five Cs1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SCs5Nb octahedra. The corner-sharing octahedra tilt angles range from 8–22°. In the fourth S2- site, S2- is bonded in a distorted linear geometry to four Cs1+, one Li1+, and one Nb5+ atom.