Materials Data on Sb(MoS)2 by Materials Project

Abstract

Sb(MoS)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded in a 6-coordinate geometry to two equivalent Sb3- and four S2- atoms. Both Mo–Sb bond lengths are 2.91 Å. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded in a 3-coordinate geometry to three equivalent Sb3- and three equivalent S2- atoms. There are one shorter (2.88 Å) and two longer (2.92 Å) Mo–Sb bond lengths. There are two shorter (2.37 Å) and one longer (2.39 Å) Mo–S bond lengths. Sb3- is bonded in a 5-coordinate geometry to five Mo+3.50+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+3.50+ atoms.