Local cation ordering in compositionally complex Ruddlesden-Popper n = 1 oxides
APL Materials, ISSN: 2166-532X, Vol: 11, Issue: 5
2023
- 6Citations
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- 1Mentions
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Findings in the Area of Chemicals and Chemistry Reported from Oak Ridge National Laboratory (Local Cation Ordering In Compositionally Complex Ruddlesden-popper N=1 Oxides)
2023 JUN 09 (NewsRx) -- By a News Reporter-Staff News Editor at Chemicals & Chemistry Daily Daily -- Data detailed on Chemicals and Chemistry have
Article Description
The Ruddlesden-Popper (RP) layered perovskite structure is of great interest due to its inherent tunability, and the emergence and growth of the compositionally complex oxide (CCO) concept endows the RP family with further possibilities. Here, a comprehensive assessment of thermodynamic stabilization, local order/disorder, and lattice distortion was performed in the first two reported examples of lanthanum-deficient LaBO (n = 1, B = Mg, Co, Ni, Cu, Zn) obtained via various processing conditions. Chemical short-range order (CSRO) at the B-site and the controllable excess interstitial oxygen (δ) in RP-CCOs are uncovered by neutron pair distribution function analysis. Reverse Monte Carlo analysis of the data, Metropolis Monte Carlo simulations, and extended x-ray absorption fine structure analysis implies a modest degree of magnetic element segregation on the local scale. Further, ab initio molecular dynamics simulations results obtained from special quasirandom structure disagree with experimentally observed CSRO but confirm Jahn-Teller distortion of CuO octahedra. These findings highlight potential opportunities to control local order/disorder and excess interstitial oxygen in layered RP-CCOs and demonstrate a high degree of freedom for tailoring application-specific properties. They also suggest a need for expansion of theoretical and data modeling approaches in order to meet the innate challenges of CCO and related high-entropy phases.
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