Jolie, 36, had previously expressed an interest in signing on for the film, which already features Michael Fassbender, Javier Bardem and her fiance Brad Pitt, but scheduling difficulties are thought to have thwarted her plans, Daily Star reported.
Diaz, 39, is in "final negotiations" for the project.
Penelope Cruz is also said to have joined the star-studded cast, working alongside her husband Bardem.