Sr3CrN3: a new electride with partially filled d-shells

Abstract

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

References in corpus (3)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• High-Throughput Identification of Electrides from all Known Inorganic Materials

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• Semiconducting Electrides Derived From Sodalite: A First-principles Study