Materials Data on K2MoS3O by Materials Project

Abstract

K2MoS3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.40–3.83 Å. There are one shorter (2.97 Å) and one longer (3.02 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.85 Å. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Mo–S bond lengths are 2.22 Å. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom.