Materials Data on Cs4Ti3S14 by Materials Project

Abstract

Cs4Ti3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven S+1.14- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid and a faceface with one TiS8 hexagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.29–2.69 Å. In the second Ti4+ site, Ti4+ is bonded to eight S+1.14- atoms to form distorted face-sharing TiS8 hexagonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.44–2.61 Å. There are seven inequivalent S+1.14- sites. In the first S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the second S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the fourth S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ti4+ atoms. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Ti4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the seventh S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Ti4+, and one S+1.14- atom.