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This chapter presents empirical crystal structure modeling in direct space as an alternative method for solving structures, complementing the reciprocal- and direct-space techniques discussed earlier. The case study involves solving several crystal structures in the Gd5(SixGe1-x)4 alloy series—a task more complex than the geometrical method implicitly applied in Chap. 16, where the position of a single La atom in the unit cell was determined through a straightforward analysis of unit cell dimensions and the availability of low-multiplicity sites in the P6/mmm space group. The results of structure refinement using the Rietveld method are complemented by a structural analysis of these closely related compounds and an examination of their structure–property relationships.

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Empirical Methods for Solving Crystal Structures of Gd5Ge4, Gd5Si4, and Gd5Si2Ge2

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  • 发表日期：

    2025年

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  • Peter Zavalij,
  • Vitalij Pecharsky

摘要

This chapter presents empirical crystal structure modeling in direct space as an alternative method for solving structures, complementing the reciprocal- and direct-space techniques discussed earlier. The case study involves solving several crystal structures in the Gd5(SixGe1-x)4 alloy series—a task more complex than the geometrical method implicitly applied in Chap. 16, where the position of a single La atom in the unit cell was determined through a straightforward analysis of unit cell dimensions and the availability of low-multiplicity sites in the P6/mmm space group. The results of structure refinement using the Rietveld method are complemented by a structural analysis of these closely related compounds and an examination of their structure–property relationships.