Abstract

Manu Kumar Bhandoria¹, Ravi Kumar Rana¹, Hari Shankar², Yashpal Sharma³ and Jitendra Gangwar⁴

DOI : http://dx.doi.org/10.13005/ojc/390521

3-dimensional atomic and electronic structures of four crystalline WS2 phases are rendered using VESTA program. In this study, a comprehensive investigation for visualizing structure models and Patterson densities in metastable 1T’- and 4M-WS2 phases and elucidate comparison to stable 2H- and 3R-WS2 phases. Structure models are provided in Stick, Space-filling, Ball-and-stick and Polyhedral representations with size of atoms based on their atomic radii. Analysis on type of W-S coordination (WS6) polyhedra reveals that metastable WS2 phases are composed of distorted octahedra and for stable WS2 phases it is perfect trigonal prisms. Moreover, evidence of different stacking sequences in WS2 polymorphs is also visualized. Patterson densities are exploited from model-electron and -nuclear densities are demonstrated in Wireframe representation by optimizing the interatomic distances. These studies not only evidence the structural characteristics influencing the construction of four WS2 polymorphs, but also provide an ideal platform for both fundamental and application-oriented research.

Crystal Phase; Patterson Densities; Structure; VESTA Program; WS2

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