Materials Data on Ga2Ge(MoS2)8 by Materials Project

Abstract

Ga2Ge(MoS2)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share corners with two equivalent GaS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with two equivalent MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.32–2.60 Å. In the second Mo+2.75+ site, Mo+2.75+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with four equivalent MoS6 octahedra, and edges with two equivalent MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.62 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with four equivalent MoS5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.31 Å) and two longer (2.33 Å) Ga–S bond lengths. Ge4+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ge–S bond lengths are 2.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Mo+2.75+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded to three equivalent Mo+2.75+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.75+ atoms.