Lattice Variation Research Articles

Uniaxial strain tuning of charge modulation and singularity in a kagome superconductor

Tunable quantum materials hold great potential for applications. Of special interest are materials in which small lattice strain induces giant electronic responses. The kagome compounds AV3Sb5 (A = K, Rb, Cs) provide a testbed for electronic tunable states. In this study, through angle-resolved photoemission spectroscopy, we provide comprehensive spectroscopic measurements of the electronic responses induced by compressive and tensile strains on the charge-density-wave (CDW) and van Hove singularity (VHS) in CsV3Sb5. We observe a tripling of the CDW gap magnitudes with ~ 1% strain. Simultaneously, changes of both energy and mass of the VHS are observed. Combined, this reveals an anticorrelation between the unconventional CDW order parameter and the mass of the VHS, and highlight the role of the latter in the superconducting pairing. The substantial electronic responses uncover a rich strain tunability of the versatile kagome system in studying quantum interplays under lattice variations.

Thermoelectric Characteristics of Permingeatite Compounds Double-Doped with Sn and S.

Sn/S double-doped permingeatites, Cu3Sb1-xSnxSe4-ySy (0.02 ≤ x ≤ 0.08 and 0.25 ≤ y ≤ 0.50) were synthesized, and crystallographic parameters and thermoelectric characteristics were examined as a function of doping level. The lattice parameters of permingeatite were significantly modified by the dual doping of Sn and S, with S doping exerting a greater influence on lattice constants and variations in tetragonality compared to Sn doping. With an increase in the level of Sn doping and a decrease in S doping, the carrier concentration increased, leading to enhanced electrical conductivity, indicative of a degenerate semiconducting state. Conversely, an increase in S doping and a decrease in Sn doping led to a rise in the Seebeck coefficient, demonstrating p-type conductivity characteristics with positive temperature dependence. Additionally, the double doping of Sn and S substantially improved the power factor, with Cu3Sb0.98Sn0.02Se3.75S0.25 exhibiting 1.12 mWm-1K-2 at 623 K, approximately 2.3 times higher than that of undoped permingeatite. The lattice thermal conductivity decreased with increasing temperature, while the electronic thermal conductivity exhibited minimal temperature dependence. Ultimately, the dimensionless figure of merit (ZT) was improved through the double doping of Sn and S, with Cu3Sb0.98Sn0.02Se3.50S0.50 recording a ZT of 0.68 at 623 K, approximately 1.7 times higher than that of pure permingeatite.

Improving the Performance of LiNi0.925Co0.065Mn0.01O2 via Ti4+& Nb5+ Co-Modifications.

Ni-rich layer-structured materials are some of the most promising cathodes owing to their attractive reversible capacity and cost-effectiveness. When the Ni content is increased to 90% and higher, mechanical deterioration becomes serious and leads to accelerated cyclic degradation, since removable Li+ is ∼0.85, accompanied by large lattice variation during operation. Here, we investigate the influences of Ti4+ bulky substitution, Nb5+ surface treatment, and their coutilization on the behavior of LiNi0.925Co0.065Mn0.01O2 (NCM92). In contrast to the limited positive effects of monousage, the coutilization of Ti4+ and Nb5+ obviously suppresses particles' pulverization, relying on their synergistic effects of the shape of lattice variation and the protection of a tough shell layer. As a result, Ti & Nb-LiNi0.925Co0.065Mn0.01O2 (TiNb-NCM92) presents the best capacity retention, as high as 90.2% after 300 cycles, much higher than NCM92 (49.0%), Ti-NCM92 (76.3%), and Nb-NCM92 (72.4%). Our approaches demonstrate that the serious mechanical challenges of ultrahigh nickel cathodes could be alleviated by various remedies coutilized together.

A theoretical analysis of the effect of hydrostatic pressure on cerium oxide for renewable energy applications

The characteristics of cubic cerium oxide (CeO2) have been investigated using density functional theory (DFT) using the PBE-GGA exchange–correlation functional. This study mainly focused on the structural, elastic, and optoelectronic properties of the CeO2 under the application of external hydrostatic pressure. It is observed that lattice constants and volume tend to decrease with increasing pressure. Based on the observed trends in lattice constants variations, CeO2 exhibits compressibility at high-pressure conditions, although it remains structurally unchanged throughout the pressure range of 0 to 100 GPa. Applying pressure within the range of 0 to 100 GPa reveals a distinct characteristic associated with the emergence of electronic bandgap opening. The material displays an indirect energy bandgap, with its magnitude increasing from 2.659 eV to 4.055 eV under rising pressure. To deeply understand the impact of external pressure on the optical behaviour of CeO2, extensive investigation has been conducted on several optical parameters such as the dielectric function, refractive index, optical reflectivity, absorption coefficient, optical conductivity, and loss function throughout the energy range up to 50 eV. However, there is a tendency for optical parameters to show sharpening peaks that shift somewhat towards higher energies. Furthermore, we have also tested the impact of bandgap modulation induced in CeO2 by proposing a CsSnBr3-based solar cell with the One-Dimensional Solar Cell Capacitance Simulator software. Based on our findings, the use of cubic cerium oxide may find its potential to enhance the performance of optoelectronic and renewable energy devices.

Dedicated beam position monitor pair for model-independent lattice characterization at NSLS-II

This paper reports recent lattice characterization results obtained at the National Synchrotron Light Source II (NSLS-II) storage ring, conducted without reliance on a lattice model. A pair of beam position monitors (BPMs) with bunch-by-bunch (B×B) resolution, were recently installed in a section of the storage ring free of magnetic fields. The new BPM pair measured the beam, or bunch’s transverse Poincaré map precisely after the beam was excited. Linear one-turn-matrices (OTM) were then derived, and from these, the 4-dimensional coupled Twiss parameters were extracted at the locations of the BPM pair. By normalizing beam oscillation amplitudes with the Twiss parameters, the global action-variables were obtained. These action-variables facilitated the measurement of the local Twiss parameters observed by other BPMs independent on lattice model. This method is general, and particularly useful in certain scenarios such as a round beam mode in a diffraction-limited light source ring. We applied it to assess both weakly and strongly coupled lattices at the NSLS-II ring. Through analysis of the strongly coupled lattice, the quadrupole tilt errors were estimated to be less than 400 μrad. Utilizing the BPMs’ B×B resolution, for the first time we observed the variations of the linear lattice along a long bunch-train.

Optical detection of passive thermal lattice deformation of monolayer WS2 in van der Waals heterostructures of WS2/h-BN

Van der Waals heterostructures (vdWHs) of the constituent two-dimensional (2D) layered materials are quickly emerging as functional structures for diverse novel electronic and optoelectronic devices. To further explore the device applications of the vdWHs, an open question, which is whether the lattice of atomic thin active layer follows the deformation of its neighboring thick layers in a vdWH, needs to be clarified. Herein, the thermal deformation of WS2 monolayers in vdWHs with and without hexagonal boron nitride (h-BN) layers on SiO2/Si substrates is investigated with combined optical spectroscopies of photoluminescence (PL) and Raman scattering. With a developed strategy extracting the pure strain-induced effects from the temperature-dependent PL and Raman scattering spectroscopic results, the relative deformations of the WS2 monolayers and the h-BN layers with respect to the substrate have been identified. Both the Raman and PL results consistently reveal that the lattice variation of the WS2 monolayers passively match the deformation of the h-BN layers, and the WS2 monolayer on the SiO2/Si substrate exhibits the largest strain. These findings have not only demonstrated the passive behavior of the thermal strain of 2D semiconductor monolayers in vdWHs heterostructures, but also paved a way to tailor the thermal strain via designing and constructing vdWHs.

Lattice variation as a function of concentration and grain size in MgO–NiO solid solution system

The study aimed to understand how changes in crystal's size affect the lattice parameters and crystal structure of Mg1-xNixO solid solution for six X values ranging from x = 0 to x = 1. Mg1-xNixO was synthesized via two different wet-chemical techniques: the sol-gel and the microwave hydrothermal method, both followed by calcination at different temperatures of 673, 873, 1073, 1273 and 1473 K. As annealing caused grain growth, the varied temperature range allowed to examine a wide range of grain sizes. The lattice parameters and x values were determined from XRD (X-ray diffraction) peak positions and intensities respectively. The grain size was evaluated by XRD line profile analysis and supported by SEM (scanning electron microscope) observations. At the temperatures of 673 and 873 K grain size was in the nanometric range and from 1073 K and above grain size was in the micrometric range. A non-monotonic lattice variation versus grain size was found for each concentration. When grain size decreased there was a slight contraction, however for grain size in the nanometric range there was a severe lattice expansion. Both lattice parameter changes were explained by two effects acting together: contraction due to surface stress and expansion due to weakening of the ionic bonding at nanocrystalline particles. In this current research study, the lattice parameter was mapped in two dimensions: concentration and grain size. The findings of this study provided valuable insights into the lattice variation in the MgO–NiO solid solution system.

Investigation on multi-pulse femtosecond laser scribing of copper: Analysis of ablation grooves development and modeling modification

A theoretical and experimental investigation on femtosecond laser multi-pulse scribing of copper will provide valuable insights for improving laser machining quality in practical applications. This study enhanced a two-temperature model by incorporating parameters that vary with temperature and introducing a novel phase transition treatment which encompasses both melting and superheating phenomena. It was found that the variations of lattice and electron temperatures after laser irradiation can be categorized into distinct stages exhibiting diverse trends, and phase explosion emerges as the predominant mechanism governing material removal in single-pulse simulation. The comparison between experimental and simulated groove depths of multi-pulse scribing with different laser peak fluences F0 and repeated exposures per point N revealed a nearly linear increase in both simulation and experimental results as N increases at different F0. Finally, a modeling modification method considering the effect of ablation front progress on laser absorption was proposed. The modified simulation results showed that simulation errors are reduced by 9.2% to 11.3% referring to the original errors.

Study on the bending and dimensional behavior of honeycomb latticed ONYX composite material

Engineering, architecture, and transportation all use honeycomb structures in various ways. Latticing, made possible by additive manufacturing (AM), may significantly speed up the creation of adaptable structures. The current study focuses on assessing the impact of various three-dimensional (3D)-printing features on the flexural behavior and dimensional studies of the honeycomb latticed micro-carbon fiber reinforced nylon (ONYX) material. The experiment is performed by varying the levels of 3D-printing features like layer thickness (LT), infill geometry (IG), build direction (BD), shell count (SC), and infill percentage (IP) to measure the bending strength, length deviation, and lattice surface morphology variation. The experimental results show that, the peak flexural strength of 79.84 MPa is attained with specimen fabricated at 0.1 mm LT, 50% IP, 0° BD, rectilinear IG, and SC of 3. And moreover, these respective 3D-printing feature levels resulted in an improved surface morphology on the latticed specimens. The length deviation results clearly depict that specimen fabricated at lower LT of 0.1 mm, higher SC of 3, rectilinear IG, 0° BD, and higher IP of 50% consequences in accurate profile with a lower length deviation of 0.117 mm. The fractography results clearly implies that the 0° oriented latticed ONYX composite results in a progressive fracture and results in higher bending stress. On the other hand, the 45° and 90° oriented latticed ONYX materials undergo tilted fracture and perpendicular mode of fracture, respectively. From that it is concluded that, the triangular-shaped honeycomb latticed ONYX materials are suitable for the development of brackets for the portable cameras, medical, and dental appliances like prosthetics for lightweight splints in postsurgery.

Data-driven unlocking volume conservation in single-crystal Ni-rich layered oxides

Our study redefines anisotropic lattice variation through volume conservation (VC) in single-crystal (SC) Ni-rich layered oxides to facilitate long-term cycling stability. Data-driven analysis of the correlation heatmap of the five covariate variables and cycling retention enables precise cut-off voltage modulation for high-energy-density Ni-rich cathodes. We establish the anisotropic variation between a and c lattice constants as critical, leading to interfacial microcracks formation in degrading cycling retention. A balanced use of this variation, verified through computational models, Li1−x[Ni10/12Co1/12Mn1/12]O2 (NCM) and Li1−x[Ni10/12Co1/12Ti1/12]O2 (NCT), creates a volumetric stress free state at the inflection point. Unfortunately, two-scale challenges, namely macroscopic and local structure lattice misfits, which trigger intragranular microcracks, remain unresolved. Formation energy diagrams show biphasic reaction causing macroscopic lattice misfit based on the lattice direction occurring below x = 0.75 in both cathode models. Its effect can be mitigated by doping Ti into the Ni-rich material. Atomistic misfits of in-plane and out-of-plane directions are observed. Furthermore, MO2 and LiO2 slabs anisotropically vary in the complexes for NCM and NCT. Moreover, Ti-doped layered oxide clearly reduces local structural misfits and anisotropy. The proposed VC holds potential as a universal parameter for durable Ni-rich layered oxide fabrication for lithium-ion batteries.

Phase compositions and thermophysical performances for (Sm1-xYbx)3TaO7 compounds

The (Sm1-xYbx)3TaO7 compounds were prepared using high-temperature calcining technology to evaluate the impact of Yb2O3 on the crystal-type and thermal-physical performances for Sm3TaO7. Final analytical conclusions show that the synthesised compounds have a sole pyrochlore or fluorite crystal structure, and the lattice variation from pyrochlore to fluorite is found with an increase in Yb2O3 fraction. Owing to the phonon scattering caused by substituting cation and disorder atomic arrangement, the heat insulation ability of (Sm1-xYbx)3TaO7 oxides is improved, which meets the requirements for thermal barrier coatings. The synthesised (Sm1-xYbx)3TaO7 oxides also present relatively high linear thermal expansion coefficients owing to the combined influence of ionic radius and crystal lattice energy. The addition of Yb2O3 also improves the crystal constancy until 1200 °C.

Na2.5VTi0.5Al0.5(PO4)3 as Long Lifespan Cathode for Fast Charging Sodium‐Ion Batteries

AbstractVanadium based NASICON‐type cathodes are faced with the exorbitant cost and underdeveloped multi‐electrons reaction of V species. In this work, a strategy of increased covalency of the NASICON framework combined with the reversible activation of V4+/V5+ couple is proposed to improve the electrochemical performance together with energy density of V‐based cathodes. Making full use of V2+/V3+/V4+/V5+ and Ti3+/Ti4+ redox couples, Na2.5VTi0.5Al0.5(PO4)3 exhibits admirable electrochemical performance, including a high specific capacity of 160.9 mAh g−1 at 0.1 C and favorable cycling stability (a capacity retention of 88.3% at 20 C after 1000 cycles). Moreover, this cathode displays outstanding low temperature performance at 0 °C with a capacity retention of 89% after 1200 cycles at 5 C. In situ XRD and EIS analysis are conducted to reveal the Na+ storage mechanism. The cathode reveals a lattice volume variation of 2.16% upon cycling, which is responsible for the high structural stability during the extraction and intercalation process of Na+. Applying Na2.5VTi0.5Al0.5(PO4)3 as both cathode and anode electrode, the symmetric cell is assembled and displays exceptional capacity of 59.8 mAh g−1 at 20 C. The research provides an effective routine to stimulate the electrochemical potential of V‐based electrode materials.

Broadened and enhanced ∼ 2.9 μm mid-infrared emission in Dy3+/Er3+: Na5Y9F32 single crystals by Gd3+ co-doping

A series of Er3+, Dy3+ and Gd3+ doped Na5Y9F32 single crystals for laser output at ∼ 2.9 μm have been fabricated via a reformative Bridgman technique. The impacts of optically active ions of Dy3+ and Er3+ and non-optically active ion of Gd3+ on the emission spectra at ∼ 2.9 μm were investigated. The patterns of X-ray diffraction (XRD) of the obtained crystals indicated that the doping level of rare earth (RE) ions had inconspicuous effects on the lattice structure of Na5Y9F32. The emission spectra at ∼ 2.9 μm of the as-grown single crystals as change of various Er3+/Dy3+/Gd3+ contents were measured systematically excited by 974 nm light. A strong and wide emission band at ∼ 2.9 μm could be obtained in Er3+/Dy3+ co-doped crystal by utilizing Er3+ as sensitizer for Dy3+ ions. Meanwhile, the introduction of Gd3+ ions into Er3+/Dy3+ doped Na5Y9F32 single crystal could further widen the emission band at ∼ 2.9 μm due to the lattice distortion and variation of the crystal fields around Er3+ and Dy3+. Furthermore, the effective ∼ 2.9 μm emission bandwidth (Δλeff) of the Er3+/ Dy3+/ Gd3+ triply incorporated crystal was approximately 255.65 nm, which was nearly 3.4 times that of the 0.5 mol% Er ion singly doped sample (74.86 nm) and 1.4 times that of the 0.5 mol% Er/0.3 mol% Dy ions doubly incorporated sample (182.25 nm). The results unveiled that the introduction of Gd3+ was conducive to the generation of level population inversion of 6H13/2 and 6H15/2 of Dy3+ ions to help the output of ∼ 2.9 μm laser.

Variations in the Crystal Lattice of Tb-Dy-Fe Magnetostrictive Materials: The Lattice Constant Disturbance.

In Tb-Dy-Fe alloy systems, Tb0.29Dy0.71Fe1.95 alloy shows giant magnetostrictive properties under low magnetic fields, thus having great potential for transducers, microsensors, and other applications. The C15 cubic crystal structure of Tb-Dy-Fe has long been thought to be the source of giant magnetostriction. It is surprising that such a highly symmetrical crystal structure exhibits such a large magnetostrictive strain. In this work, the lattice parameters of Tb0.29Dy0.71Fe1.95 magnetostrictive materials were studied by processing atomic-resolution images. The selected area diffraction patterns show a face-centered cubic structure, but the fast Fourier transform diagram shows that the cubic structure has obvious distortion. The lattice parameters obtained by geometric phase analysis (GPA) and Gaussian model-based fitting and calculation show that the lattice constants a, b, and c are not strictly equal, and small disturbance of the lattice constants occurs based on the cubic structure. The actual crystal structure of the Tb-Dy-Fe material is a slightly disturbed cubic structure. This variation in the crystal lattice is mainly caused by the inhomogeneous composition and may be related to the giant magnetostrictive properties of Tb-Dy-Fe alloy.

First-principles investigation on structural, electronic, magnetic, mechanical and thermodynamic properties of half-metallic Zn-based all-d-metal equiatomic quaternary Heusler alloys

This study employs first-principles calculations based on density functional theory (DFT) to investigate the structural, electronic, magnetic, mechanical, and thermodynamic properties of Zn-based all-d-metal equiatomic quaternary Heusler alloys (EQHAs) XX'YZn (X = Fe, Ni, Co; X' = V, Cr; Y = Nb, Ti, Zr, Hf). The investigation encompasses three distinct structural types of all-d EQHAs, with the energy calculations revealing the Type-I configuration as the most stable. The electronic structure of the all-d EQHAs demonstrate 100% spin polarization. Specifically, NiVTiZn and NiVZrZn exhibit characteristics of half-metallic ferromagnets, while FeVNbZn, CoCrTiZn, CoCrZrZn, and CoCrHfZn manifest traits of half-metallic ferrimagnets. Notably, we have conducted computations concerning the magnetic properties of these six alloys, revealing that their principal magnetic moments stem from V and Cr atoms. This study analyzes the influence of lattice constant variations on the magnetic properties of the alloys and the width of the spin down energy gap. Results demonstrate that within the ranges of lattice constants from 5.6 Å to 6.4 Å for FeVNbZn, 5.5–6.6 Å for NiVTiZn, 5.8–6.8 Å for NiVZrZn, 5.8–6.7 Å for CoCrTiZn, 5.9–6.8 Å for CoCrZrZn and 6.0–6.9 Å for CoCrHfZn, these alloys maintain their stable half-metallic attributes. Furthermore, the investigated alloys demonstrate mechanical stability, exhibiting ductility and anisotropic characteristics. These investigations underscore the potential application prospects of half-metallic all-d EQHAs in spintronic devices.

Lattice pinning in MoO3 via coherent interface with stabilized Li+ intercalation

Large lattice expansion/contraction with Li+ intercalation/deintercalation of electrode active materials results in severe structural degradation to electrodes and can negatively impact the cycle life of solid-state lithium-based batteries. In case of the layered orthorhombic MoO3 (α-MoO3), its large lattice variation along the b axis during Li+ insertion/extraction induces irreversible phase transition and structural degradation, leading to undesirable cycle life. Herein, we propose a lattice pinning strategy to construct a coherent interface between α-MoO3 and η-Mo4O11 with epitaxial intergrowth structure. Owing to the minimal lattice change of η-Mo4O11 during Li+ insertion/extraction, η-Mo4O11 domains serve as pin centers that can effectively suppress the lattice expansion of α-MoO3, evidenced by the noticeably decreased lattice expansion from about 16% to 2% along the b direction. The designed α-MoO3/η-Mo4O11 intergrown heterostructure enables robust structural stability during cycling (about 81% capacity retention after 3000 cycles at a specific current of 2 A g−1 and 298 ± 2 K) by harnessing the merits of epitaxial stabilization and the pinning effect. Finally, benefiting from the stable positive electrode–solid electrolyte interface, a highly durable and flexible all-solid-state thin-film lithium microbattery is further demonstrated. This work advances the fundamental understanding of the unstable structure evolution for α-MoO3, and may offer a rational strategy to develop highly stable electrode materials for advanced batteries.

Effect of 160 MeV Xenon Ion Irradiation on the Tribological Properties and Crystal Structure of 100Cr6 Bearing Steel.

This is the first study ever to show the impact of high-energy 160 MeV xenon ion irradiation on the properties of 100Cr6 bearing steel. The projected range (Rp) of xenon ions is 8.2 µm. Fluence-dependent variations in the coefficient of friction and wear of the 100Cr6 steel material have been observed. These changes correlate with shifts in the crystal lattice constant and variations in the oxygen, carbon, and iron content in the wear track. Fluence-dependent changes in these parameters have been observed for the first time. Irradiation reduces stresses in the crystal lattice, leading to crystallite size increase. The modifications in the properties of 100Cr6 steel result from radiation-induced defects caused by electronic ion stopping. The degree of these modifications depends on the applied irradiation fluence. Furthermore, the use of a higher irradiation fluence value appears to mitigate the effects produced by a lower fluence.

Effect of Plasma Etching Depth on Subsurface Defects in Quartz Crystal Elements

After the plasma etching of quartz crystal, the crystal lattice underwent changes in response to the length of plasma etching time. The lattice arrangement of quartz crystal was the most orderly after plasma etching for 1000 nm, and with the increase in etching time, the lattice arrangement became less orderly again. The weak absorption value of quartz crystal was also consistent with this conclusion. In this paper, we investigated the effect of lattice changes on the damage threshold of quartz crystals by characterizing the quartz crystals using Reactive Ion Etching (RIE). We also examined the effect of lattice variation on roughness and surface topography.

Elastic properties and anisotropic effects on waves propagation of zinc-ferrite spinel systems as a function of pressure

Classical Buckingham potentials are used to obtain information on how physical quantities change under lattice and pressure variations at zero temperature in zinc ferrites (Zn1−x2+Fex3+)[Znx2+Fe2−x3+]O4. Elastic constants, sound velocities and Debye's temperature, θD, are obtained numerically and compared to literature. The potentials predict pressure vs lattice dependencies in agreement with experiments. Additionally, sound velocities along the [100], [110] and [111] crystallographic directions are compared to those in the polycrystalline counterparts to evaluate the anisotropy as a function of pressure. The fastest propagation is predicted along [111] direction and the lowest one along [100], in agreement with experiments. The transverse velocities are predicted asymmetric with respect to the zero-pressure point where they have a maximum and under compression they remain almost constant. In contrast, the longitudinal velocities increase almost linearly under compression. Both transverse and longitudinal velocities decrease quadratically under expansion. Thus, the average sound velocity in the polycrystalline and therefore θD, which depends on it, have similar trends. The spinel structure is also investigated as function of the inversion parameter x to address the effect of crystallographic inversion upon sound waves propagation. The average sound velocity and θD are barely affected by x as their biggest changes are ∼1.9% and ∼1.4% respectively, with respect to a normal spinel. Besides, it is found that fluctuations due to ion randomness of octahedral/tetrahedral sites at each fixed x have a smaller role, therefore they can be neglected.

Lattice Compression Revealed at the ~1 nm Scale.

Lattice tuning at the ~1 nm scale is fascinating and challenging; for instance, lattice compression at such a minuscule scale has not been observed. The lattice compression might also bring about some unusual properties, which waits to be verified. Through ligand induction, we herein achieve the lattice compression in a ~1 nm gold nanocluster for the first time, as detected by the single-crystal X-ray crystallography. In a freshly synthesized Au52(CHT)28 (CHT = S-c-C6H11) nanocluster, the lattice distance of the (110) facet is found to be compressed from 4.51 to 3.58 Å at the near end. However, the lattice distances of the (111) and (100) facets show no change in different positions. The lattice-compressed nanocluster exhibits superior electrocatalytic activity for the CO2 reduction reaction (CO2RR) compared to that exhibited by the same-sized Au52(TBBT)32 (TBBT = 4-tert-butyl-benzenethiolate) nanocluster and larger Au nanocrystals without lattice variation, indicating that lattice tuning is an efficient method for tailoring the properties of metal nanoclusters. Further theoretical calculations explain the high CO2RR performance of the lattice-compressed Au52(CHT)28 and provide a correlation between its structure and catalytic activity.