To evaluate the extraction capabilities of ion optics and promote the generation of highly collimated ion beams for propulsion, the properties of the upstream sheath of the ion optics and how those properties relate to the beam divergence are investigated numerically and theoretically. The characteristics of the beam divergence at different grid parameters are studied from the behaviors of the impingement current and divergence angle obtained by simulations. Additionally, the simulations indicate the existence of an optimal structure for the upstream sheath of the ion optics, one that corresponds to a moderate focusing effect and a relatively small divergence angle. The plasma densities at the dividing points of different sheath structures are then derived with the matching model of the ion optics and the Child–Langmuir law, coupled with semi-empirical approaches based on the simulation results. According to the theoretical analyses, the range of existence of the most-desirable sheath structure depends on the strength of the penetration of the extraction field, the voltage between the grid apertures, and the distance between the upstream surfaces of the grids. Also, sensitivity analyses are performed with the numerical partial derivatives of the models to investigate how the grid parameters affect the sheath structures. The plasma densities at the dividing points generally vary synchronously with the changes of grid parameters, but the ranges of variations are different. Consequently, the desirable sheath structure and operating conditions of the ion optics can be achieved by correctly adjusting the grid parameters.