Materials Data on K4Ti3S14 by Materials Project

Abstract

K4Ti3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten S+1.14- atoms. There are a spread of K–S bond distances ranging from 3.18–3.72 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to ten S+1.14- atoms. There are a spread of K–S bond distances ranging from 3.24–3.94 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 2.30–2.68 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 K1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the second S+1.14- site, S+1.14- is bonded in a 5-coordinate geometry to two K1+, two Ti4+, and one S+1.14- atom. The S–S bond length is 2.08 Å. In the third S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three K1+ and two Ti4+ atoms. In the fourth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to three K1+, one Ti4+, and one S+1.14- atom. In the fifth S+1.14- site, S+1.14- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the sixth S+1.14- site, S+1.14- is bonded in a 5-coordinate geometry to three K1+, one Ti4+, and one S+1.14- atom. In the seventh S+1.14- site, S+1.14- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Ti4+ atoms.