Materials Data on K2MoS4 by Materials Project
K2MoS4 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 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.57 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.46–3.75 Å. Mo6+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom.