Materials Data on MoS2 by Materials Project

Abstract

MoS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.52 Å. In the second Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.