Materials Data on Mo6Pb(SeS)4 by Materials Project
Mo6Pb(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.76 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.51 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Mo–S bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.50 Å) and one longer (2.59 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.66 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.67 Å. There are one shorter (2.48 Å) and one longer (2.75 Å) Mo–S bond lengths. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.75 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.60 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.50–2.66 Å. Pb2+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.17 Å. There are a spread of Pb–S bond distances ranging from 3.14–3.34 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom.