Materials Data on LaMo6(SeS)4 by Materials Project

Abstract

LaMo6(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of La–Se bond distances ranging from 3.08–3.20 Å. There are a spread of La–S bond distances ranging from 2.85–3.18 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ 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 2.56–2.70 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Mo–S bond lengths. In the second Mo+2.17+ site, Mo+2.17+ 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 2.57–2.72 Å. There are one shorter (2.42 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.17+ site, Mo+2.17+ 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 (2.58 Å) and one longer (2.69 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.42–2.54 Å. In the fourth Mo+2.17+ site, Mo+2.17+ 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 (2.60 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.42–2.68 Å. In the fifth Mo+2.17+ site, Mo+2.17+ 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 2.60–2.74 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Mo–S bond lengths. In the sixth Mo+2.17+ site, Mo+2.17+ 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 2.58–2.69 Å. There are one shorter (2.41 Å) and one longer (2.67 Å) Mo–S bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms.