DOE OSTI2020
Mo3(SeS)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. All Mo–Se bond lengths are 2.56 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Mo–S bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. Both Mo–Se bond lengths are 2.57 Å. There are a spread of Mo–S bond distances ranging from 2.43–2.45 Å. In the third Mo+2.67+ site, Mo+2.67+ 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 (2.54 Å) and one longer (2.55 Å) Mo–Se bond lengths. There are one shorter (2.44 Å) and two longer (2.45 Å) Mo–S bond lengths. In the fourth Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with four MoSe2S3 square pyramids and edges with five MoSe3S2 square pyramids. There are one shorter (2.57 Å) and one longer (2.61 Å) Mo–Se bond lengths. There are two shorter (2.45 Å) and one longer (2.50 Å) Mo–S bond lengths. In the fifth Mo+2.67+ site, Mo+2.67+ 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 2.55–2.61 Å. There are one shorter (2.42 Å) and one longer (2.50 Å) Mo–S bond lengths. In the sixth Mo+2.67+ site, Mo+2.67+ 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 (2.56 Å) and one longer (2.57 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.67+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.