Materials Data on Mo6PbI14 by Materials Project
Mo6PbI14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one PbI6 octahedra and edges with four equivalent MoI5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Pb2+ is bonded to six equivalent I1- atoms to form PbI6 octahedra that share corners with six equivalent MoI5 square pyramids. All Pb–I bond lengths are 3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Mo2+ and one Pb2+ atom.