Materials Data on Mo6PbCl14 by Materials Project

Abstract

Mo6PbCl14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one PbCl6 octahedra and edges with four equivalent MoCl5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Cl bond distances ranging from 2.47–2.50 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent MoCl5 square pyramids. All Pb–Cl bond lengths are 2.91 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Pb2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Mo2+ atoms.