Materials Data on Cs2MoS3O by Materials Project
Cs2MoOS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.97 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Cs–O bond lengths. 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 1-coordinate geometry to four Cs1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.