Materials Data on Al3(MoS2)8 by Materials Project

Abstract

Al3(MoS2)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mo+2.88+ sites. In the first Mo+2.88+ site, Mo+2.88+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with four AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.68 Å. In the second Mo+2.88+ site, Mo+2.88+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with five AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.31–2.70 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Al–S bond lengths are 2.17 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with twelve MoS6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are two shorter (2.31 Å) and two longer (2.33 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.88+ and one Al3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.88+ atoms. In the third S2- site, S2- is bonded to three equivalent Mo+2.88+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mo+2.88+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra.