Materials Data on K2MoSO3 by Materials Project

Abstract

K2MoSO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (3.17 Å) and one longer (3.18 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.79–3.27 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to three equivalent S2- and six O2- atoms. There are two shorter (3.33 Å) and one longer (3.63 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.84–3.26 Å. Mo6+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The Mo–S bond length is 2.26 Å. There is one shorter (1.78 Å) and two longer (1.79 Å) Mo–O bond length. S2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom.