Materials Data on Mo6PbSe8 by Materials Project
PbMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.33+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.79 Å. Pb2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.95 Å) and six longer (3.25 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.33+ and one Pb2+ atom.
36 MATERIALS SCIENCE↗