Computational identification and experimental confirmation of a new electride material: Sr3CrN3

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Computational identification and experimental confirmation of a new electride material: Sr3CrN3

In traditional materials, the electrons are localized mainly around the atom nuclei. An unusual family of materials called electrides present electron localization in off-nuclei positions leading to very unusual opto-electronic or catalytic properties. These electrides are extremely rare with only a handful currently known. In a paper recently published in the Journal of the American Chemical Society,1 a team from UClouvain and researchers from Cornell University, Oregon State University, Chulalongkorn University and TU München, identified a novel electride: Sr3CrN3. This new electride is a surprising finding as it contains chromium which is a transition metal, a family of elements that would not be expected to favor electride formation. The discovery of a new electride in this unexpected chemistry widens our fundamental understanding of electrides and opens new perspectives in terms of applications in catalysis or electronics. Additionally, the way Sr3CrN3 has been identified is quite unique. Using so-called ab initio techniques which solve the fundamental equations of quantum physics, the researchers in UCLouvain discovered that Sr3CrN3 was an electride after computing the electron localization for more than 40,000 known materials.2 In view of the rare occurrence of these electrides, this computational high-throughput screening approach was essential to guide the researchers in finding the electride needle in the haystack of known materials.

[1] P. Chanhom, K. E. Fritz, L. A. Burton, J. Kloppenburg, Y. Filinchuk, A. Senyshin, M. Wang, Z. Feng, N. Insin, J. Suntivich, G. Hautier, Sr3CrN3: a new electride with a partially filled d-shell transition metal, Journal of the American Chemical Society, 2019

[2] L.A. Burton, F. Ricci, W. Chen, G.-M. Rignanese, G. Hautier, High-Throughput Identification of Electrides from All Known Inorganic Materials, Chemistry of Materials, 30 (2018) 7521–7526.

JACS PUBLICATION : doi/10.1021/jacs.9b03472.

 

 

 

Published on July 24, 2019