Materials Data on Mo2S3 by Materials Project
Mo2S3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.