Materials Data on MoSe2Cl4O by Materials Project

Abstract

MoOCl4MoSeOCl4(Se)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve selenium molecules, four MoOCl4 clusters, and two MoSeOCl4 clusters. In each MoOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Mo–O bond length is 1.69 Å. There are a spread of Mo–Cl bond distances ranging from 2.38–2.42 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ atom. In each MoSeOCl4 cluster, Mo4+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–3.00 Å. Se1+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.95 Å. O2- is bonded in a single-bond geometry to one Mo4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Mo4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo4+ and one Se1+ atom.