TY - JOUR
T1 - Sr3CrN3
T2 - A New Electride with a Partially Filled d-Shell Transition Metal
AU - Chanhom, Padtaraporn
AU - Fritz, Kevin E.
AU - Burton, Lee A.
AU - Kloppenburg, Jan
AU - Filinchuk, Yaroslav
AU - Senyshyn, Anatoliy
AU - Wang, Maoyu
AU - Feng, Zhenxing
AU - Insin, Numpon
AU - Suntivich, Jin
AU - Hautier, Geoffroy
N1 - Publisher Copyright: © 2019 American Chemical Society.
PY - 2019/7/10
Y1 - 2019/7/10
N2 - 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-shell transition metals, since an unoccupied d-shell provides an energetically favorable 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 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 transition metal, in agreement with theory, which significantly broadens the criteria for the search for new electride materials.
AB - 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-shell transition metals, since an unoccupied d-shell provides an energetically favorable 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 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 transition metal, in agreement with theory, which significantly broadens the criteria for the search for new electride materials.
UR - http://www.scopus.com/inward/record.url?scp=85069329472&partnerID=8YFLogxK
U2 - https://doi.org/10.1021/jacs.9b03472
DO - https://doi.org/10.1021/jacs.9b03472
M3 - مقالة
C2 - 31251610
SN - 0002-7863
VL - 141
SP - 10595
EP - 10598
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 27
ER -