Materials Data on AgMo12PbS16 by Materials Project

Abstract

Mo12AgPbS16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.51 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.52 Å. Ag1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.61 Å) and six longer (3.20 Å) Ag–S bond lengths. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.72 Å) and six longer (3.16 Å) Pb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Ag1+ atom.