Materials Data on K6Ti2S6O by Materials Project
K6Ti2S6O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.87 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.85 Å. The K–O bond length is 3.02 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.14–3.61 Å. In the fourth K1+ site, K1+ is bonded to five S2- atoms to form KS5 trigonal bipyramids that share corners with three TiS3O tetrahedra, corners with two equivalent KS5 trigonal bipyramids, and an edgeedge with one TiS3O tetrahedra. There are a spread of K–S bond distances ranging from 3.17–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to six S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.23–3.84 Å. The K–O bond length is 2.95 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.72 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one TiS3O tetrahedra, a cornercorner with one KS5 trigonal bipyramid, and an edgeedge with one KS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.25–2.28 Å. The Ti–O bond length is 1.86 Å. In the second Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one TiS3O tetrahedra and corners with two equivalent KS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.25–2.28 Å. The Ti–O bond length is 1.86 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded to five K1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SK5Ti octahedra. The corner-sharing octahedral tilt angles are 17°. In the sixth S2- site, S2- is bonded to five K1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SK5Ti octahedra. The corner-sharing octahedra tilt angles range from 11–17°. O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Ti4+ atoms.