DOE OSTI2020
MoSb2S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the third Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.85 Å) and one longer (2.89 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.87–3.23 Å. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are two shorter (3.23 Å) and two longer (3.36 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.91–3.35 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 2.88 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Sb2- atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Sb–Sb bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.