Materials Data on K4Mo2S4ClO20 by Materials Project

Abstract

K4Mo2S4O20Cl crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 Å. Mo is bonded in a distorted rectangular see-saw-like geometry to four equivalent O and one Cl atom. All Mo–O bond lengths are 2.04 Å. The Mo–Cl bond length is 2.95 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.45 Å) and two longer (1.56 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Mo, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. Cl is bonded in a linear geometry to two equivalent Mo atoms.