Materials Data on K6Si2S6O by Materials Project
K6Si2S6O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 3.13–3.65 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.90 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 3.22–3.64 Å. Si4+ is bonded to three S2- and one O2- atom to form distorted corner-sharing SiS3O tetrahedra. There are two shorter (2.13 Å) and one longer (2.14 Å) Si–S bond lengths. The Si–O bond length is 1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Si4+ atom. O2- is bonded in a linear geometry to two equivalent Si4+ atoms.