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This chapter’s example illustrates an unconventional case of solving a crystal structure from the powder pattern using direct methods with relatively broad Bragg peaks that are substantially overlapped at high angles and a significant preferred orientation caused by the distinct platelet-like shape of the crystals. It also introduces the notion of refinement restraints and evaluates restrained versus unrestrained Rietveld refinement.

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Crystal Structure of tmaV3O7: Direct Methods in the Presence of Strong PO

  • 章节

  • 发表日期：

    2025年

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  • Peter Zavalij,
  • Vitalij Pecharsky

摘要

This chapter’s example illustrates an unconventional case of solving a crystal structure from the powder pattern using direct methods with relatively broad Bragg peaks that are substantially overlapped at high angles and a significant preferred orientation caused by the distinct platelet-like shape of the crystals. It also introduces the notion of refinement restraints and evaluates restrained versus unrestrained Rietveld refinement.