Sr3CrN3: a new electride with partially filled d-shells

Kavli Affiliate: Jin Suntivich

| First 5 Authors: Padtaraporn Chanhom, Kevin E. Fritz, Lee Burton, Jan Kloppenburg, Yaroslav Filinchuk

| Summary:

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.

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