Materials Data on Mo3Cl4O9 by Materials Project

Abstract

Mo3O3Cl4(O2)3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of eighteen hydrogen peroxide molecules and three Mo3O3Cl4 sheets oriented in the (0, 0, 1) direction. In each Mo3O3Cl4 sheet, Mo is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing MoCl3O2 trigonal bipyramids. There is one shorter (1.78 Å) and one longer (2.21 Å) Mo–O bond length. There are two shorter (2.47 Å) and one longer (2.56 Å) Mo–Cl bond lengths. O is bonded in a water-like geometry to two equivalent Mo atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Mo atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mo atoms.