A more efficient use of limited canopy space and, thus, a higher canopy space occupation (CSO) in forests can result in an increased absorption of photosynthetically active radiation, which in turn can promote productivity. Although there is some evidence for a positive relationship between tree diversity (TD) and CSO, the generality of this hypothesis is still under debate. Here, we propose a conceptual framework that accounts for both the spatial complexity of canopy space and size-dependent interspecific tree interactions and tested it using mobile laser scanning data across larger spatial scales. We assessed the CSO at high resolution with two diversity indices, tree species richness (TSR) and the effective number of species (ENS) along a TSR gradient ranging from monocultures to 8-species mixtures in a mature and structurally complex mixed-species temperate forest. We found that the direction and strength of the TD-CSO relationship largely depended on the way how canopy space is defined and which tree size classes are considered to calculate TSR. Using an broad deliniation of canopy space no significant relationship between TD and CSO was evident. In contrast, when considering only the upper canopy space, a significant effect of TSR on CSO emerged. Importantly, the direction of this relationship was critically dependent on the tree size threshold underlying the TSR determination. For all trees with a diameter at breast height > 7 cm, we observed a significant negative relationship, while the opposite was the case when considering only large-sized trees. Our novel conceptual framework demonstrates that accurate estimation of canopy space complexity and tree size dependence is key to better understanding the processes underlying CSO. However, further information on diversity-canopy space occupation relationships from studies in different forests and forest types is needed.