Solid Reaction Research Articles

Ultralong Lifespan Zero‐Cobalt/Nickel Prussian Blue Analogs Cathode Realized by Solid Solution Reaction Sodium Storage Mechanism

AbstractDespite their low cost and high specific capacity, the practical use of monoclinic Mn‐based Prussian blue analogs (Mn‐PBAs) is limited by poor cycling stability, primarily due to the structural degradation caused by the multiple phase transitions and Jahn–Teller effect associated with Mn3+ ions throughout the entire cycle. Herein, by synergistic incorporation of low‐cost Cu and Fe into the manganese sites of Mn‐PBAs, the ternary PBAs (T‐PBAs) achieve solid solution reaction of Na+ extraction and insertion, successfully eliminating the inherent multi‐phase transition from the sodium storage mechanism of T‐PBAs. Ex situ analysis and density functional theory calculations are employed to confirm that T‐PBAs consistently maintain a cubic phase with smaller lattice distortion rather than occur in conventional three‐phase transition during the charging and discharging processes, forcefully inhibiting the structural degradation of T‐PBAs. Therefore, the T‐PBAs showcase unprecedented cycling stability at both room temperature (10 000 cycles at 1 A g−1) and −20 °C (over 3000 h, 4200 cycles at 0.2 A g−1 without distinct capacity degradation), More importantly, when paired with commercial hard carbon, the T‐PBAs based sodium‐ion batteries exhibit excellent capacity retention (2000 cycles 76.8%), showcasing their immense potential in practical applications.

Mechanical, Thermal Properties, and Extreme Phase Stability of High-Entropy Diborides (V0.2Nb0.2Ta0.2Cr0.2W0.2)B2.

High-entropy diborides (HEDBs) have gained significant attention in industrial applications due to their vast composition space and tunable properties. We propose a solid solution reaction at high temperatures and pressures that successfully synthesized and sintered a novel, dense, and phase-pure HEDB (V0.2Nb0.2Ta0.2Cr0.2W0.2)B2. A high asymptotic Vickers hardness of 26.3 ± 0.6 GPa and a bulk modulus of 320.5 ± 10.6 GPa were obtained. Additionally, we investigated the thermal oxidation process using TG-DSC from room temperature to 1500 °C and explored the phase stability of HEDBs under high-pressure conditions through in situ high-pressure synchrotron radiation X-ray diffraction. We analyzed the formation of lattice distortion, chemical bonding, and band structure in (V0.2Nb0.2Ta0.2Cr0.2W0.2)B2 using first-principles calculations. Surprisingly, we found that the predominant distortion in diborides occurs in the boron layer, supported by ELF. This may be due to uneven electron transfer rather than a straightforward correlation with the atomic radius. These results provide a novel synthesis process and additional experimental data on the mechanical and thermal properties and high-pressure phase stability of HEDBs. Our study offers further insights into the microscopic structure of lattice distortion in HEDBs, which could prove crucial for the selection and design of engineering advanced HEDBs.

Impacts of SiO2 on phase composition, microstructure, and electrical properties of ZnO-SrCO3-Co2O3 ceramics

ZnO-SrCO3-Co2O3-SiO2 varistor ceramics were fabricated using the solid state method. Structural, morphological characterizations and varistor characteristics of samples were systematically studied. Average grain size is gradually reduced from 13.74 to 6.67 μm, resulting in a simultaneous increase of breakdown gradient E1 mA from 157.14 to 339.29 V mm−1. An increase of doping amount of SiO2 from 0 to 0.50 mol% contributes to the positive influences on double Schottky barrier of ZnO-SrCO3-Co2O3 varistors. The sample doped by 0.50 mol% SiO2 exhibits the highest height of double Schottky barrier φB of 2.99 eV resulting in the high nonlinear coefficient α equal to 76.83 and small value of leakage current density IL less than 0.29 μA cm−2 among the samples, which may be attributed to the solid solution reactions of SiO2 and Co2O3 in grain boundaries. The fabrication of ZnO-SrCO3-Co2O3-SiO2 represents the low-cost, sustainable development and environmental friendliness, providing a high performance candidate material for dominant ZnO-Bi2O3 based varistor ceramics.

Unlocking the high-capacity operation of P2-type cathode through bifunctional spectator ions substitution

The high specific capacity of the P2-type cathode endowed by the synergistic cation and anion redox makes it one of the most promising cathode materials for sodium-ion batteries (NIBs). However, the structural rearrangement and the irreversible oxygen release under highly desodiated states engender stability issues upon high-capacity operation. Herein, we show specifically how the structural degradation of the P2-type cathode is effectively stabilized by the substitution of bifunctional spectator ions. The rational incorporation of Ti and Si ions triggers the “pillar effect” and “inductive effect”, which eliminates the P2-O2/P2-P2′ structural evolution and mitigates the irreversible oxygen oxidation. Benefited from the highly reversible anion redox, the obtained Na0·67Li0·21Mn0·59Si0·01Ti0·19O2 represents a high reversible capacity of 220 mAh g−1 at 0.1C (20 mA g−1) within a Na-metal half-cell. Ex-situ XRD reveals a solid solution reaction without the formation of additional phases among the charge/discharge process, thus favoring stable cycling performance for up to 200 cycles at 2.5C (with a capacity retention rate of 88 %). This work shows, not only the specific strategies for improving the electrochemical performance of cathode materials, but also offers insights into the intrinsic mechanisms underlying the performance enhancement achieved through spectator ion substitution.

Multi-dimensional CFD-Mask R-CNN and CFD-watershed segmentation approach for multiphase non-catalytic gas-solid reactions: A case study for hydrogen reduction of porous iron oxide pellets

The direct reduction of iron oxide (DRI) using hydrogen is a promising method for clean steelmaking. Previous studies used one-dimensional models to explore this non-catalytic gas–solid reaction, but they lacked accuracy in assessing the impact of pellet shape. To tackle this issue, a multi-dimensional computational fluid dynamic (CFD) method has been employed, integrating a novel porous three-interface unreacted shrinking core model (USCM) to explore the effects of pellet shape through multiphase reactions of Fe2O3 → Fe3O4 → FeO → Fe by pure hydrogen. The model incorporates Knudsen, molecular, and effective diffusion mechanisms, alongside a continuous porosity function. Validation against previous experiments within a temperature range of 800–1000 °C and varying porosity is performed by solving four partial differential equations (PDEs) of mass and momentum balance in a porous media using the finite element method (FEM). Subsequently, a dataset comprising 754 images of pellets from the industrial DRI unit is collected and applied for the mask region-based convolutional neural network (Mask R-CNN) algorithm coupled with CFD, to draw geometries and simulate DRI to study indentations and protrusions of pellets. Furthermore, watershed segmentation is applied to investigate the shapes and real sizes of pellets from their images. The Mask R-CNN achieves intersection over union (IoU), precision, and recall percentages of 86.1 %, 87.3 %, and 87.2 % on average, respectively. Pellet shape investigations reveal notable discrepancies in wustite phase profiles and porosity. A nuanced impact is discerned regarding the DRI in 2D shape deviation, while 3D model errors in solid conversion time range from 3 % to 12.8 %.

Excellent piezoelectric response and low dielectric loss of PIN-PHT ceramics obtained through synergy of defect engineering and localized heterostructure

Pb-based piezoelectric ceramics with excellent piezoelectric response and low dielectric loss are crucial for advanced applications but still challenging to achieve. Herein, an approach based on synergistic effect of defect engineering and localized heterogeneous structures was developed to prepare 0.11 Pb(In0.5Nb0.5)O3-0.89 Pb(Hf0.47Ti0.53)O3+xmol%(Sb5++Nd3+) advanced piezoelectric ceramics by solid phase reaction method. Effects of ion co-doping on physical phase structures, defect concentrations, and electric domain morphologies of ceramics were all investigated. A mapping relationship between defect concentration, formation of localized heterogeneous structure, and modulation of piezoelectric and dielectric properties of ceramics was extracted. Values of d33, TC, εr, tanδ (%), and kp of ceramics obtained at x = 0.4 mol% were determined as respectively 607 pC/N, 313.1°C, 3407.81, 1.42, and 0.66, showing excellent overall performances. The doping of (Sb5++Nd3+) skillfully modulated the concentration of defects inside ceramics, resulting in excellent piezoelectric response and reduced dielectric loss. On the other hand, lattice distortion induced by doping generated nanodomains formed localized heterostructures and significantly reduced the Gibbs free-energy barrier, resulting in excellent piezoelectric response and dielectric properties. These effects can mainly be attributed to synergistic action of defect engineering and localized heterostructures. Overall, proposed ceramics and strategy look promising for preparing Pb-based piezoelectric ceramics with excellent comprehensive performance.

On‐off Pulsed Ultrasound Promote Asymmetric Noncovalent Organocatalysis “on Water”: An Investigation in Michael Addition and Diels‐Alder Reactions

AbstractPulsed ultrasonic irradiation with on‐off modulation remarkably enhances asymmetric noncovalent organocatalysis “on water”, specifically for Michael addition and Diels‐Alder reactions. This approach effectively addresses challenges associated with solid reactant dispersion encountered in “on‐water” reactions and mitigates overheating issues caused by continuous ultrasound exposure, thereby significantly augmenting reaction rates and stereoselectivities.

A new strategy for clean utilization of zinc oxide dust: Preparation of spinel zinc ferrite by solid phase reaction and its catalytic degradation of organic wastewater

The resource utilization of zinc oxide dust (ZOD) is mainly focused on the efficient recovery of zinc by acid leaching at present. Because of a large amount of iron in ZOD and zinc components existing in multi-phase, the problems of low zinc recovery and the separation of zinc and iron ions in the leaching solution are unavoidable. Considering the characteristics of ZOD and the advantages of spinel zinc ferrite (ZnFe2O4) in the advanced oxidation degradation of organic wastewater, a new strategy for clean utilization of ZOD is proposed. The leaching efficiency of soluble zinc components in ZOD reached 96.7 % by selective dissolution with low concentration sulfuric acid solution, and the leaching solution without iron ions can be directly used for electrolytic zinc recovery. The insoluble components of zinc and iron in the leaching residue were converted into ZnFe2O4 by solid phase roasting. By adjusting the roasting temperature, time and molar ratio of Fe/Zn in roasting process, the proportion of zinc elements in the form of ZnFe2O4 reached 99.56 % and a single spinel zinc ferrite product was obtained. Zinc ferrite product activated by ball milling for 2 h (ZFO-2) showed very high catalytic activity in the treatment of organic wastewater by peroxonosulfate (PMS). In the presence of 1 mM PMS and 1 g/L ZFO-2 at 20 °C, the ZFO-2/PMS system achieved a removal rate of over 90 % within 40 min for wastewater containing RhB, MO and MG (10 mg/L). In addition, ZFO-2 is ferromagnetic and easily recovered by magnetic separation. The new strategy proposed in this paper takes into account the efficient recovery of soluble zinc components and the cooperative high-value utilization of insoluble components of zinc and iron in ZOD, which is a comprehensive utilization method with more sustainable resource allocation.

Modeling of Gaseous Reduction of Iron Oxide Pellets Using Machine Learning Algorithms, Explainable Artificial Intelligence, and Hyperparameter Optimization Techniques

In this study, a novel application of machine learning (ML) is introduced to pellet modeling in the intricate non‐catalytic gas–solid reaction of direct reduction of iron oxide in the steel industry. Twenty ML models are developed using four algorithms: multilayer perceptron neural networks (MLPNN), radial basis function neural network (RBFNN), support vector regression, and random forest (RF). Hyperparameter optimization is conducted using Bayesian algorithms, random search, and grid search. The optimum model achieves a mean squared error test of 0.0052 with random RF for the larger dataset (872 samples), while smaller datasets (132, 225, and 242 samples) produce optimum models with MLPNN and RBFNN. Hyperparameters vary between the larger datasets and the smaller datasets. The models offer insight into the complex interactions among variables, including time, temperature, gas composition, hematite composition, pellet radius, and initial pellet porosity, influencing the metallization degree. In this study, the significant role of time and temperature is emphasized, as revealed by explainable artificial intelligence using Shapley additive explanation analysis that utilizes the game theory, and the effects of pellet modeling parameters are elucidated through 3D plots, particularly highlighting the impact of changing H2/CO proportion on metallization degree and carbon deposit.

Approaching Ultimate Synthesis Reaction Rate of Ni-Rich Layered Cathodes for Lithium-Ion Batteries

HighlightsA series of layered oxide cathode materials were synthesized by high-temperature shock strategy for the first time.The approaching ultimate solid reaction rate of the layered nickel-rich layered oxide LiNixCoyMnzO2 was investigated for the first time. Ultrafast average reaction rate of phase transition from Ni0.6Co0.2Mn0.2(OH)2 to Li-containing oxides is 66.7 (% s-1), that is, taking only 1.5 s.

The synthesis of high sinterability (Zr, Hf)C and SiC hybrid nanocrystalline particles by sol-gel method

Multi-phase UHTCs are favoured for their superior ablation resistance and mechanical properties. In this work, to improve the efficiency and decrease the sintering temperature and pressure, the (Zr, Hf)C and SiC hybrid nanocrystalline particles were prepared via the sol-gel method combining carbothermal reduction at 1600 °C. Utilizing their high sinterability, a relative density of 96.1% (Zr, Hf) C–SiC composite was obtained at the conditions of 1900 °C and 30 MPa using SPS technology. XPS and FT-IR results demonstrate that Zr, Hf, and Si were successfully trapped in the cross-linking structure of the precursors. Precursors of Zr, Hf, and Si reached a molecular-level mixture in the gel phase. SEM, XPS, and XRD characterization showed that the Si–C bond was formed preferentially, leading to the emergence of SiC whiskers and SiC wrapped (Zr, Hf)C with increasing temperature. And, the (Zr, Hf)C can be easily generated during solid solution reaction. Eventually, a nanoscale mixture of (Zr, Hf)C and SiC particles was successfully obtained at 1600 °C. The hardness and compressive strength of the (Zr, Hf)C–SiC composite were 12.94 GPa and 622 MPa, respectively. Comparing usual sintering processes (over 2000 °C and 35 MPa), the reason for the improved sinterability can be attributed to the high sintering activity of the (Zr, Hf)C and SiC hybrid particles, and the existence of the solid solution and nano-SiC.

Construction of a bi-continuous charge transport network towards high-performance vanadium-based phosphate cathode materials for potassium ion batteries

As one class of most promising cathode materials for potassium ion batteries (KIBs), polyanionic compounds still suffer from unsatisfactory effective capacity and rate performance due to their poor intrinsic electronic conductivity. In this paper, nanoscale K3V3(PO4)4 (KVP) particles with a bi-continuous charge transport network (denote as KVP-S) are designed and prepared. Carbon nanotubes (CNTs) play a crucial role in this design, not only effectively inhibiting the aggregation and growth of particles, but also providing a three-dimensional (3D) electron conductive network. Benefiting from the advantages of nanoscale particle size and bi-continuous charge transport network, the KVP-S electrode exhibits a high capacity (118mAh g−1 at 20 mA g−1), outstanding rate performance (102 mAh g−1 at 0.5 C; 66 mAh g−1 at 5 C) and excellent cycling stability (94 % retention after 50 cycles at 1 C). Even at a higher rate of 5 C, it still maintains a high capacity retention of 92 % after 300 cycles. More importantly, the capacity can maintain 80 mAh g−1 at 1 C when the mass loading is extended to 4 mg cm−2, In addition, in-situ X-ray diffraction (XRD) and ex-situ X-ray photoelectron spectroscopy (XPS) analyses reveal that the potassium storage mechanism of KVP-S is two single-phase solid solution reactions, involving V2+/V3+/V4+ three-electron redox conversions with a total volume change of 5.5 %. This study provides a new way to rationally design nanoscale particle electrodes with highly conductive charge transport networks.

Unveiling high resistivity mechanism in (0.8-x)BaTiO3-0.2BiScO3-x(Bi0.5Li0.5)TiO3 ceramics with good dielectric temperature-stability

Focusing on the high resistivity together with low intrinsic conduction in BaTiO3–BiMeO3 materials, it can contribute to the development of reliable high-temperature capacitor materials. In this work, x(Bi0·5Li0.5)TiO3-(0.8-x)BaTiO3-0.2BiScO3 (where x ranges from 0 to 0.2) ceramics were fabricated by a solid reaction method. The temperature stability of dielectric permittivity and resistance are improved significantly by the introduce of (Bi0·5Li0.5)TiO3 (referred to as BL) compared to BaTiO3–BiMeO3. The composition discrepancy due to chemical inhomogeneity can be determined by SEM and EDS mapping although XRD exhibit a single perovskite phase. The characteristics of distinct conductivity behaviors in micro-regions was measured by kelvin probe force microscopy (KPFM). The non-stoichiometry gives rise to two kinds of defects for charge compensation: an ionic compensation and oxygen-vacancy compensation in different grains. The increase of the hopping activation energy of charged carries enhances the high-temperature resistance of the system. The sample of x = 0.15 shows very good temperature stability of dielectric permittivity in the temperature range from 200 °C to 400 °C, and that of x = 0.1 exhibits the highest resistivity of 3.6 MΩ cm at 570 °C. The proposed method gives an efficient strategy for improving the dielectric temperature stability and insulation by the special defect compensation in the perovskite oxides.

Growth of CsPbX3 nanocrystals using sol–gel SiO2 solid powders as reactors without capping agents towards anomalous stable emission membranes

To overcome the poor stability of metal halide perovskite nanocrystals (NCs) prepared in organic solvents, a solid reaction method at high temperature was developed using sol–gel porous SiO2 as a reactor. Sol-gel SiO2 powders were used to encapsulate CsPbX3 NCs at high temperatures (600–800 °C) in air to get SiO2/CsPbX3 glass by dispersing growth cites in advance and no ligands added. After NaOH etching, a thin dense SiO2 shell was remained on the surface of CsPbX3 NCs (named as CsPbX3@SiO2).The photoluminescence (PL) quantum yield of the CsPbX3@SiO2 was 86.7 %, in which their PL peak wavelengths were adjusted from 410-707 nm by changing halogen components. The dense SiO2 shell on CsPbX3 NCs blocked the connection of CsPbX3 cores with water and oxygen in the external environment, resulting in CsPbX3@SiO2 revealed extraordinary high stability. After immersing in water for half year, the PL intensity of CsPbX3@SiO2 composites was remained unchanged and the composites still revealed bright PL after heat-treating in boiling water for 14 h. These highly stable composites were used to fabricate a white light-emitting diode, in which the color coordinates are located at (0.36, 0.33), and the color temperature reaches 5169 K which belongs to the warm white light range.

Nitrate-promoted gas–solid reactions of H2 and CaCO3 for mid-temperature integrated CO2 capture and methanation

Integrated CO2 capture and methanation (ICCM) technology has attracted increasing attention for Carbon Neutrality. However, in the mid-temperature ICCM studies dominated by MgO, which involves the gas–gas catalytic pathway, the problems of high CO2 escape and low CH4 yield are common. Replacing MgO with CaO reduced CO2 escape because the reaction proceeded via the gas–solid pathway. However, the lower CaCO3 conversion rate limits its further applications. Here, we present an ICCM process with efficient CaCO3 conversion using alkali metal nitrates (KNO3, LiNO3, and (Li-K)NO3) to promote Ru/CeO2-CaO. The results showed that the doping of nitrates led to a decrease in the specific surface area of CaO, thus losing part of the CO2 capture performance. On the other hand, forming the molten liquid layer facilitated the gas–solid reaction between CaCO3 and H2, which improved the CaCO3 conversion. Compared with the Ru/CeO2-Neat CaO without nitrate promotion, the CaCO3 conversion of Ru/CeO2-KNO3/CaO was increased by 42% and CH4 yield by 52% after five ICCM cycles. Furthermore, kinetic analysis and in situ DRIFTS experiments demonstrated that molten KNO3 facilitated mass transfer in the diffusion-controlled stage of direct CaCO3 hydrogenation.

Microstructure and mechanical properties of high-entropy diboride-based ceramic assisted by Ti3AlC2 additive

Ti3AlC2 was used as the additive to fabricate a novel (Zr0·2Ta0·2Nb0.2Hf0.2Mo0.2)B2-based (HEBTAC) ceramic using spark plasma sintering at 1900 °C. The as-prepared HEBTAC ceramic sample consists of (Ti, Zr, Hf, Ta, Nb, Mo)B2, multiscale (Zr, Hf, Ta, Nb, Mo)C, and Al2O3 phases, which are produced by the decomposition of Ti3AlC2 and subsequent exchange reaction & solid solution reactions during the sintering process. The relative density, hardness, fracture toughness, and flexural strength of the HEBTAC ceramic sample are 99.43 %, 27.92 ± 1.87 GPa, 5.84 ± 0.14 MPa m1/2, and 629 ± 8.7 MPa, respectively, which are even better than the same class of high-entropy diboride ceramics previously published. Solid-solution strengthening, dislocation strengthening and nano-HEC strengthening existed in the ceramic sample contribute to its excellent mechanical properties. The in situ formed Al2O3 and (Zr, Hf, Ta, Nb, Mo)C effectively enhances the toughness of the HEBTAC ceramic sample through the synergistic effect of intrinsic and extrinsic toughening. This study presents a new approach for reactive sintering densification of high-entropy diborides with both high strength and high toughness.

Stable CO2 reduction under natural air on Ni–Sn hydroxide photocatalyst with dynamic renewable oxygen vacancies

Advanced photocatalysts are highly desired to activate the photocatalytic CO2 reduction reaction (CO2RR) with low concentration. Herein, the NiSn(OH)6 with rich surface lattice hydroxyls was synthesized to boost the activity directly under the natural air. Results showed that terminal Ni–OH could serve as donors to feed protons and generate oxygen vacancies (VO), thus beneficial to convert the activated CO2 (HCO3 −) mainly into CO (5.60 μmol g−1) in the atmosphere. It was flexible and widely applicable for a stable CO2RR from high pure to air level free of additionally adding H2O reactant, and higher than the traditional gas–liquid–solid (1.58 μmol g−1) and gas–solid (4.07 μmol g−1) reaction system both using high pure CO2 and plenty of H2O. The strong hydrophilia by the rich surface hydroxyls allowed robust H2O molecule adsorption and dissociation at VO sites to achieve the Ni–OH regeneration, leading to a stable CO yield (11.61 μmol g−1) with the enriched renewable VO regardless of the poor CO2 and H2O in air. This work opens up new possibilities for the practical application of natural photosynthesis.

Regioselective Synthesis of Hamilton-Receptor-Fullerene Oligo-Adducts for the Supramolecular Binding of Cyanuric Derivatives.

A new concept for the regioselective synthesis of Hamilton-receptor and cyanurate-functionalized oligo adducts of the fullerene C60 was developed. Based on an in-situ deprotection and click-post-functionalization approach with novel azido precursors, the corresponding fullerene hexakis-adducts with octahedral addition patterns and up to twelve Hamilton-receptor/cyanurate moieties surrounding the fullerene sphere were synthesized. The versatility of this approach was further demonstrated by the synthesis of Hamilton-receptor/cyanurate functionalized fullerene mono-adducts, which are not accessible by direct cyclopropanation. Several fullerene target compounds were purified by simple washing procedures of the solid crude reaction mixture without the need for chromatography. The resulting fullerene mono- and hexakis-adducts were fully characterized and their supramolecular properties were investigated by NMR-spectroscopy and isothermal titration calorimetry (ITC).

Effective recovery of Ni and Cu from low-grade nickel sulfide concentrate: Process kinetics and preparation of Ni80Cu20O material

In this work, NaCl was used to synchronously extract metal from a low-grade nickel sulfide concentrate. Optimized process parameters were determined as follows: particle size 80–96 μm, temperature 400 °C, time 100 min, and NaCl dosage 100 %. The transformation mechanism of mineral phase was clarified using the means of XRD, SEM and EDS. The roasting process contained solid–solid and gas–solid reactions, and the valuable metal was effectively extracted by the combined action of sulfation of sodium sulfate and chlorination of chlorine gas. The kinetic study of the roasting process showed that the transformation of metals depends on the diffusion control between solid and solid phases. The reaction activation energies of valuable metal were calculated to be 9.15 kJ/mol for Ni, 11.14 kJ/mol for Cu, and 12.72 kJ/mol for Co. Nickel and copper were recovered from the leaching solution by purification and solvent extraction process to prepare Ni80Cu20O material. The Ni80Cu20O electrode material prepared at calcination temperature of 400 °C has excellent electrochemical performance. A new process of recovering metals from minerals to prepare Ni80Cu20O cathode material was established, which was proved to be a clean and promising technology.

Electrochemical performance of La0.8A0.2TiO3-δ (A = Li, Mg) based perovskites for solid oxide fuel cell electrode

ABSTRACT For potential use as an electrode in SOFCs, the effects of lithium and magnesium doping for phase development and conductivity of LaTiO3 have been investigated. Using a 1000°C sintering temperature, dense ceramics are created via the traditional solid oxide reaction method. Phase study shows the presence of perovskite phase with monoclinic crystal assembly. Structural characteristics of doped and undoped perovskites were calculated using the VESTA tool. Through the computed XRD spectral analysis, unit cell dimensions are established. To quantify sub-atomic characteristics and examine lattice components, CrystalMaker software also calculates electron density and lattice range. CrystalMaker program is useful for simulating porosity distributions and analysing impure inclusions in crystallisation.The electrical conductivity of the perovskites was analysed using impedance spectrometry and Li-doped structures display a significant increase in conductivity in the phase borderline of disordered perovskite.