Materials Data on TlMo6(SeS)4 by Materials Project

Abstract

Mo6Tl(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.68 Å. There are one shorter (2.38 Å) and one longer (2.47 Å) Mo–S bond lengths. In the second Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.42 Å) and one longer (2.50 Å) Mo–S bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.59 Å) and one longer (2.68 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.40–2.48 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.60 Å) and one longer (2.64 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.38–2.64 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.74 Å. There are one shorter (2.43 Å) and one longer (2.51 Å) Mo–S bond lengths. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are two shorter (2.60 Å) and one longer (2.64 Å) Mo–Se bond lengths. There are one shorter (2.40 Å) and one longer (2.62 Å) Mo–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Tl–Se bond distances ranging from 3.25–3.39 Å. There are a spread of Tl–S bond distances ranging from 2.97–3.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Tl1+ atom.