Materials Data on Al(MoS2)12 by Materials Project

Abstract

Al(MoS2)12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.60 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.55 Å. In the fifth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. In the sixth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the seventh Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.55 Å. In the eighth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share a cornercorner with one AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.37–2.62 Å. In the ninth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with two equivalent AlS4 tetrahedra and edges with six MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. 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 62–66°. All Al–S bond lengths are 2.26 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the twelfth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the fifteenth S2- site, S2- is bonded to three Mo+3.75+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlMo3 tetrahedra. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo+3.75+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+3.75+ and one Al3+ atom. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Mo+3.75+ atoms.