Conditions of diamond crystallization in the systems modeling natural diamond-forming media under P-T-fO2 parameters of the lithospheric mantle were determined experimentally. It is substantiated that ultra-alkaline H2O and CO2 bearing carbonate and carbonate-silicate melts, H2O and CO2 fluids and metallic (Fe, Ni) melts are the most effective in terms of diamond formation. Experiments on the modeling of diamond crystallization mechanisms were performed taking into account potential scenarios of natural diamond formation. Various mechanisms of diamond synthesis under natural conditions are realized. From the position of experimental modeling, the redox interaction mechanism, possible in the lithospheric mantle due to its heterogeneity in ƒO2, is considered as the most probable one. Within the framework of the proposed model, carbonate melts and CO2 are considered as carbon diamond sources and as crystallization media.