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Electrides are ionic crystals in which the electrons prefer to occupy freespace, serving as anions. Because the electrons prefer to be in the pockets,channels, or layers to the atomic orbitals around the nuclei, it has beenchallenging to find electrides with partially filled d-shells, since anunoccupied d-shell provides an energetically favourable location for theelectrons to occupy. We recently predicted the existence of electrides withpartially filled d-shells using high-throughput computational screening. Here,we provide an experimental support using X-ray absorption spectroscopy andX-ray and neutron diffraction to show that Sr3CrN3 is indeed an electridedespite its partial d-shell configuration. Our findings indicate that Sr3CrN3is the first known electride with a partially filled d-shell, in agreement withtheory, which significantly broadens the criteria for the search for newelectride materials.

Sr3CrN3: a new electride with partially filled d-shells