Fig. 1: Geometry and electronic structure of O_h-CS₁₅H₄₈.

a Optimized geometry and b, c electron localization function (ELF) contour plot of C_0.0625S_0.9375H₃ (O_h-CS₁₅H₄₈, space group \(Pm\bar{3}m\)), where the carbon atom is octahedrally coordinated by hydrogen atoms at 270 GPa. The plane of the contour passes through b CH₆ and c H₃S, and the range of the isovalues is from 0.0 (blue/cold) to 1.0 (red/warm). The atoms through which the plane passes are labelled. d The following electron density difference: ρ(CH₆) + ρ(S₁₅H₄₂) − ρ(CS₁₅H₄₈) where red denotes a loss of charge and green a gain of charge (isovalue = 0.005). Sulfur/carbon/hydrogen atoms are yellow/black/white and select geometric parameters are provided. Hydrogen bonded to carbon is green.