Materials Data on Mo3S4 by Materials Project

Abstract

Mo3S4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mo3S4 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.26–2.42 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.30 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Mo+2.67+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.