Materials Data on K3Mo2Cl9 by Materials Project
K3Mo2Cl9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.31 Å) and three longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to nine Cl1- atoms. There are three shorter (3.28 Å) and six longer (3.53 Å) K–Cl bond lengths. Mo3+ is bonded to six Cl1- atoms to form face-sharing MoCl6 octahedra. There are three shorter (2.41 Å) and three longer (2.50 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Mo3+ atom.