Issue 17, 2024

Synthesis and symmetry of perovskite oxynitride CaW(O,N)3

Abstract

Perovskite oxynitrides, in addition to being promising electrocatalysts and photoabsorbers, present an interesting case study in crystal symmetry. Full or partial ordering of the O and N anions affects global symmetry and influences material performance and functionality; however, anion ordering is challenging to detect experimentally. In this work, we synthesize a novel perovskite oxynitride CaW(O,N)3 and characterize its crystal structure using both X-ray and neutron diffraction. Through co-refinement of the diffraction patterns with a range of literature and theory-derived model structures, we demonstrate that CaW(O,N)3 adopts an orthorhombic Pnma average structure and exhibits octahedral distortion with evidence for preferred anion site occupancy. However, through comparison with a large, low-symmetry unit cell, we identify the presence of disorder that is not fully accounted for by the high-symmetry model. We compare CaW(O,N)3 with SrW(O,N)3 to demonstrate the broader presence of such disorder and identify contrasting features in the electronic structures. This work signifies an updated perspective on the inherent crystal symmetry present in perovskite oxynitrides.

Graphical abstract: Synthesis and symmetry of perovskite oxynitride CaW(O,N)3

Supplementary files

Article information

Article type
Communication
Submitted
19 Mar 2024
Accepted
21 May 2024
First published
05 Jun 2024
This article is Open Access
Creative Commons BY license

Mater. Horiz., 2024,11, 4104-4114

Synthesis and symmetry of perovskite oxynitride CaW(O,N)3

M. E. Sweers, T. Liu, J. Shen, B. Lu, J. W. Freeland, C. Wolverton, G. B. Gonzalez Aviles and L. C. Seitz, Mater. Horiz., 2024, 11, 4104 DOI: 10.1039/D4MH00317A

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