Materials Data on GaSi(MoS2)4 by Materials Project

Abstract

GaSi(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+2.25+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.36 Å) and three longer (2.93 Å) Mo–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra. All Ga–S bond lengths are 2.50 Å. Si4+ is bonded to four equivalent S2- atoms to form SiS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Si–S bond lengths are 2.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to three equivalent Mo+2.25+, one Ga3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.25+ atoms.