Materials Data on GaMo4CS8 by Materials Project

Abstract

Mo4GaCS8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+4.25+ is bonded in a 3-coordinate geometry to one C4- and six S2- atoms. The Mo–C bond length is 2.70 Å. There are three shorter (2.36 Å) and three longer (2.72 Å) Mo–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CMo4S4 tetrahedra. All Ga–S bond lengths are 2.53 Å. C4- is bonded to four equivalent Mo+4.25+ and four equivalent S2- atoms to form distorted CMo4S4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All C–S bond lengths are 1.88 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.25+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Mo+4.25+, one Ga3+, and one C4- atom.