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This chapter illustrates the derivation of a crystal structure model based on a suspected analogy with structurally and chemically related compounds, followed by geometry optimization to refine the deduced model. This approach was adopted due to the material’s poor crystallinity, which results in low-resolution powder diffraction data with full widths at half maximum ranging from 0.25° to 0.55°. The pattern is also relatively complex, with up to 255 Bragg reflections possible below 37.5° 2θ when Mo Kα radiation is used.

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Crystal Structure of FePO4: Solved Using Structural Analogy and Optimization

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  • 发表日期：

    2025年

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  • Peter Zavalij,
  • Vitalij Pecharsky

摘要

This chapter illustrates the derivation of a crystal structure model based on a suspected analogy with structurally and chemically related compounds, followed by geometry optimization to refine the deduced model. This approach was adopted due to the material’s poor crystallinity, which results in low-resolution powder diffraction data with full widths at half maximum ranging from 0.25° to 0.55°. The pattern is also relatively complex, with up to 255 Bragg reflections possible below 37.5° 2θ when Mo Kα radiation is used.