Background: This paper presents a deep-dive examination of the cross-boundary data practices of natural resources and environmental scientists in the context of Virginia Tech’s institutional visioning and strategic development efforts. The goal is to understand scientists’ actual data information behaviors, their communication and exchange dynamics, and their knowledge discovery mechanisms for effective and productive data sharing and reuse. A focus group and multiple individual interviews were conducted using critical incident, story telling, and scenario building techniques. Results: The results reveal the subtle importance of interpersonal communication and interactive discussion in deciphering nuances, discovering novelty, and revealing insights in data, all of which enable productive exchange and effective reuse. In the new transformative and disruptive research environments, novel discoveries are catalyzed by scientific knowledge, driven and inspired by research curiosity and creativity, and enabled by unique and rich data collections. Conclusions: As such, an integrated view of social and technical factors must be figured into the holistic design of data repository, discovery, and learning system. Libraries have significant roles to play to advance both social and technical infrastructures of a research data ecosystem in a strategic, targeted, and synchronized fashion.