Crystal growth behavior of nanocrystal anatase TiO2: A Rietveld refinement in WPPF analysis

Md. Tarikul Islam; Sahil Aman; Taiful Bayzid; Md. Ashikur Rahaman; Upoma Podder; Gazi. Md. Arifuzzaman Khan; Md. Ashraful Alam

doi:10.1016/j.cinorg.2025.100108

Chemistry of Inorganic Materials (Aug 2025)

Crystal growth behavior of nanocrystal anatase TiO2: A Rietveld refinement in WPPF analysis

Md. Tarikul Islam,
Sahil Aman,
Taiful Bayzid,
Md. Ashikur Rahaman,
Upoma Podder,
Gazi. Md. Arifuzzaman Khan,
Md. Ashraful Alam

Affiliations

Md. Tarikul Islam: Department of Applied Chemistry and Chemical Engineering, Islamic University, Kushtia, 7003, Bangladesh; Corresponding author.
Sahil Aman: Department of Applied Chemistry and Chemical Engineering, Islamic University, Kushtia, 7003, Bangladesh
Taiful Bayzid: Department of Applied Chemistry and Chemical Engineering, Islamic University, Kushtia, 7003, Bangladesh
Md. Ashikur Rahaman: Department of Applied Chemistry and Chemical Engineering, Islamic University, Kushtia, 7003, Bangladesh
Upoma Podder: Department of Applied Chemistry and Chemical Engineering, Islamic University, Kushtia, 7003, Bangladesh
Gazi. Md. Arifuzzaman Khan: Department of Applied Chemistry and Chemical Engineering, Islamic University, Kushtia, 7003, Bangladesh; Corresponding author.
Md. Ashraful Alam: Institute of Glass and Ceramic Research and Testing (IGCRT), Bangladesh Council of Scientific and Industrial Research (BCSIR), Dhaka, 1205, Bangladesh; Corresponding author. Department of Applied Chemistry and Chemical Engineering, Islamic University, Kushtia, 7003, Bangladesh.

DOI: https://doi.org/10.1016/j.cinorg.2025.100108
Journal volume & issue: Vol. 6
p. 100108

Abstract

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Novel crystallographic investigation of sol-gel-derived anatase TiO2 nanocrystals synthesized using tetra isopropyl orthotitanate (TIOT) as a precursor at pH 9.0 for hydrolysis promoter. Unlike conventional methods integrated whole powder pattern fitting (WPPF) based Rietveld refinement to quantitatively analyze the crystal structure, phase purity and microstructural features of the synthesized nanoparticles (NPs). The refinement confirmed the formation of 100 % pure anatase phase with a tetragonal structural shape [a=b= 3.7893 Å, c= 9.492 Å]. Notably, the study employed seven different crystallite size determination identical models where Scherrer method estimating an average size of 8.87 nm. The calculated unit cell volume (136.287 Å3), lattice strain (0.76 %), microstrain (0.00312), crystallinity (61.399 %), crystallinity index (1.44) and dislocation density (0.0127 nm−2) indicated lattice expansion and high defect tolerance critical features for catalytic and electronic applications. Peak profiling showed highest preferred orientation along the (101) plane at 2θ= 25.289°, with a d-spacing of 0.35190 nm and an intensity of 6542 cps. SEM confirmed uniformly dispersed, non-agglomerated NPs, while EDS analysis validated elemental purity with 60 % Ti and 40 % O. This comprehensive structural and surface morphological analysis, combining simple synthesis with advanced refinement, provides a reliable framework for optimizing TiO2 nanocrystals in functional applications.

Published in Chemistry of Inorganic Materials

ISSN: 2949-7469 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Chemistry: Inorganic chemistry
Website: https://www.sciencedirect.com/journal/chemistry-of-inorganic-materials

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