Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several isostructures of Ca 2 N with similar interlayer two-dimensional (2D) anionic electrons. An extensive screening for different layered electrides is still missing. Here, by screening materials with anionic electrons for the structures in Materials Project, we uncover 12 existing materials as new layered electrides. Remarkably, these layered electrides demonstrate completely different properties from Ca 2 N. For example, unusual fully spin-polarized zero-dimensional (0D) anionic electrons are shown in metal halides with MoS 2 -like structures; unique one-dimensional (1D) anionic electrons are confined within the tubes of the quasi-1D structures; a coexistence of magnetic and non-magnetic anionic electrons is found in ZrCl-like structures and a new ternary Ba 2 LiN with both 0D and 1D anionic electrons. These materials not only significantly increase the pool of experimentally synthesizable layered electrides but also are promising to be exfoliated into advanced 2D materials.
ASSOCIATED CONTENT
Supporting Information.This material is available free of charge via the Internet at http://pubs.acs.org." Basic structural, electronic and magnetic properties, as well as the distribution of anionic electrons of the 12 layered electrides
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.