Materials Data on Al(MoS2)4 by Materials Project

Abstract

Al(MoS2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+3.25+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.35 Å) and three longer (2.62 Å) Mo–S bond lengths. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve equivalent MoS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Al–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mo+3.25+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.