Materials Data on MoCl2 by Materials Project

Abstract

MoCl2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two MoCl2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are one shorter (2.39 Å) and four longer (2.49 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.