Materials Data on LaMo12PbSe16 by Materials Project

Abstract

LaMo12PbSe16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) La–Se bond lengths. There are two inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ 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 2.53–2.77 Å. In the second Mo+2.25+ site, Mo+2.25+ 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 2.53–2.78 Å. Pb2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.95 Å) and six longer (3.23 Å) Pb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.25+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ and three equivalent Mo+2.25+ atoms. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.25+ and one Pb2+ atom.