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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaNiO3 by Materials Project

LaNiO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.42 Å) and six longer (2.74 Å) La–O bond lengths. Ni3+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 1.97 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNiO3 by Materials Project

LaNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All La–O bond lengths are 2.73 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Emergent long-range magnetic order in ultrathin (111)-oriented LaNiO3 films

Abstract The emergence of ferromagnetism in materials where the bulk phase does not show any magnetic order demonstrates that atomically precise films can stabilize distinct ground states and expands the phase space for the discovery of materials. Here, the emergence of long-range magnetic order is reported in ultrathin (111) LaNiO 3 (LNO) films, where bulk LNO is paramagnetic, and the origins of this phase are explained. Transport and structural studies of LNO(111) films indicate that NiO 6 octahedral distortions stabilize a magnetic insulating phase at the film/substrate interface and result in a thickness-dependent metal–insulator transition at t = 8 unit cells. Away from this interface, distortions relax and bulk-like conduction is regained. Synchrotron x-ray diffraction and dynamical x-ray diffraction simulations confirm a corresponding out-of-plane unit-cell expansion at the interface of all films. X-ray absorption spectroscopy reveals that distortion stabilizes an increased concentration of Ni 2+ ions. Evidence of long-range magnetic order is found in anomalous Hall effect and magnetoresistance measurements, likely due to ferromagnetic superexchange interactions among Ni 2+ –Ni 3+ ions. Together, these results indicate that long-range magnetic ordering and metallicity in LNO(111) films emerges from a balance among the spin, charge, lattice, and orbital degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding the Electronic Structure Evolution of Epitaxial LaNi1-xFexO3 Thin Films for Water Oxidation

Rare earth nickelates including LaNiO3 are promising catalysts for water electrolysis to produce oxygen gas. Recent studies report that Fe substitution for Ni can significantly enhance the oxygen evolution reaction (OER) activity of LaNiO3. However, the role of Fe in increasing activity remains ambiguous, with potential origins both structural and electronic in nature. Here, by utilizing a series of epitaxial LaNi1-xFexO3 thin films synthesized by oxygen-assisted molecular beam epitaxy, we report that Fe substitution tunes the oxidation state of Ni in LaNi1-xFexO3 and a volcano-like OER trend is observed with x = 0.375 being the most active. Spectroscopy and ab initio modeling reveal that the high-valent Fe3+? B-site cationic species strongly increases the transition metal (TM) 3d bandwidth via Ni-O-Fe bridges and enhances the TM 3d-O 2p hybridization, boosting the OER activity. Furthermore, pH-dependent electrochemical measurements suggest that the OER on LaNi1-xFexO3 involves a lattice oxygen-mediated mechanism.

LaNiO3, Fe substitution, charge transfer, lattice ↗
DOE OSTI2021

Mechanistic in situ insights into the formation, structural and catalytic aspects of the La 2 NiO 4 intermediate phase in the dry reforming of methane over Ni-based perovskite catalysts

In this work, we focus on the stability and bulk/surface structural properties of the Ruddlesden-Popper phase La 2 NiO 4 and their consequences for dry reforming of methane (DRM) activity. Fuelled by the appearance as a crucial intermediate during in situ decomposition of highly DRM-active LaNiO3 perovskite structures, we show that La 2 NiO 4 can be equally in situ decomposed into a Ni/La 2 O 3 phase offering CO 2 capture and release necessary for DRM activity, albeit at much higher temperatures compared to LaNiO 3 . Decomposition in hydrogen also leads to an active Ni/La 2 O 3 phase. In situ X-ray diffraction during DRM operation reveals considerable coking and encapsulation of exsolved Ni, yielding much smaller Ni crystallites compared to on LaNiO 3 , where coking is virtually absent. Additionally, generalizing the importance of intermediate Ruddlesden-Popper phases, the in situ decomposition of La-based perovskite structures yields several obstacles due to the high stability of both the parent perovskite and the Ruddlesden-Popper structures and the occurrence of parasitic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Perovskite Catalysts for Pure-Water-Fed Anion-Exchange-Membrane Electrolyzer Anodes: Co-design of Electrically Conductive Nanoparticle Cores and Active Surfaces

Anion-exchange-membrane water electrolyzers (AEMWEs) are a possible low-capital-expense, efficient, and scalable hydrogen-production technology with inexpensive hardware, earth-abundant catalysts, and pure water. However, pure-water-fed AEMWEs remain at an early stage of development and suffer from inferior performance compared with proton-exchange-membrane water electrolyzers (PEMWEs). One challenge is to develop effective non-platinum-group-metal (non-PGM) anode catalysts and electrodes in pure-water-fed AEMWEs. We show how LaNiO3-based perovskite oxides can be tuned by cosubstitution on both A- and B-sites to simultaneously maintain high metallic electrical conductivity along with a degree of surface reconstruction to expose a stable Co-based active catalyst. The optimized perovskite, Sr0.1La0.9Co0.5Ni0.5O3, yielded pure-water AEMWEs operating at 1.97 V at 2.0 A cm-2 at 70 °C with a pure-water feed, thus illustrating the utility of the catalyst design principles.

Zhai, Tingting↗
DOE OSTI2025

Polarization-Controlled Structural Modulation in the Single Atomic Layer at the PbZr 0.2 Ti 0.8 O 3 /LaNiO 3 Interface

Conductivity modulation via ferroelectric polarization coupling with LaNiO 3 (LNO) is demonstrated at an epitaxial ferroelectric–LNO interface. Conductivity measurements, varying the thickness of the LNO channel, show that this phenomenon is confined to a few atomic layers at the interface. Combining in situ biasing and off-axis holography, we mapped out electrostatic potentials at the PbZr 0.2 Ti 0.8 O 3 (PZT)/LNO/SrTiO 3 (STO) heterostructure upon polarization switching. Using aberration-corrected STEM, the interfacial atomic structures were investigated for the two different PZT polarization states. Polarization in PZT induces a significant change in the in-plane O–Ni–O bond angles, with a 37° modulation in the topmost 1 or 2 LNO unit cells, driven by strain in the oxygen sublattice for the two opposite polarization directions in PZT. Both oxygen and cation sublattices exhibit strain responses exceeding 10% upon switching. This atomic-layer structural modulation highlights a mechanism for functional oxide heterostructure development, offering pathways for advancements in nonvolatile memory, sensors, and energy-efficient transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Self-healing Growth of LaNiO 3 on a Mixed-Terminated Perovskite Surface

Developing atomic-scale synthesis control is a prerequisite for understanding and engineering the exotic physics inherent to transition-metal oxide heterostructures. Thus, far, however, the number of materials systems explored has been extremely limited, particularly with regard to the crystalline substrate, which is routinely SrTiO 3 . Here, we investigate the growth of a rare-earth nickelate-LaNiO 3 -on (LaAlO 3 )(Sr 2 AlTaO 6 ) (LSAT) (001) by oxide molecular beam epitaxy (MBE). Whereas the LSAT substrates are smooth, they do not exhibit the single surface termination usually assumed necessary for control over the interface structure. Performing both nonresonant and resonant anomalous in situ synchrotron surface X-ray scattering during MBE growth, we show that reproducible heterostructures can be achieved regardless of both the mixed surface termination and the layer-by-layer deposition sequence. The rearrangement of the layers occurs dynamically during growth, resulting in the fabrication of high-quality LaNiO 3 /LSAT heterostructures with a sharp and consistent interfacial structure. This is due to the thermodynamics of the deposition window as well as the nature of the chemical species at interfaces-here, the flexible charge state of nickel at the oxide surface. This has important implications regarding the use of a wider variety of substrates for fundamental studies on complex oxide synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Interfacial charge transfer and its impact on transport properties of LaNiO 3 /LaFeO 3 superlattices

Charge transfer or redistribution at oxide heterointerfaces is a critical phenomenon, often leading to remarkable properties such as two-dimensional electron gas and interfacial ferromagnetism. Despite studies on LaNiO 3 /LaFeO 3 superlattices and heterostructures, the direction and magnitude of the charge transfer remain debated, with some suggesting no charge transfer due to the high stability of Fe 3+ (3d 5 ). Here, we synthesized a series of epitaxial LaNiO 3 /LaFeO 3 superlattices and demonstrated partial (up to ~0.5 e - /interface unit cell) charge transfer from Fe to Ni near the interface, supported by density functional theory simulations and spectroscopic evidence of changes in Ni and Fe oxidation states. The electron transfer from LaFeO 3 to LaNiO 3 and the subsequent rearrangement of the Fe 3d band create an unexpected metallic ground state within the LaFeO 3 layer, strongly influencing the in-plane transport properties across the superlattice. Moreover, we establish a direct correlation between interfacial charge transfer and in-plane electrical transport properties, providing insights for designing functional oxide heterostructures with emerging properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗