Materials Data on MoCl5O by Materials Project

Abstract

MoOCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four MoOCl4 clusters, and four MoOCl5 clusters. In each MoOCl4 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.29–2.36 Å. O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In each MoOCl5 cluster, Mo is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.37 Å. O is bonded in a single-bond geometry to one Mo atom. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cl atom. The Cl–Cl bond length is 2.46 Å. In the third Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Mo atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Mo and one Cl atom.