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This chapter demonstrates the use of structural analogy to solve a moderately complex inorganic structure featuring ten independent atoms occupying various sites in a noncentrosymmetric hexagonal space group. Several sites are partially occupied, providing an opportunity to learn how to refine the chemical composition sensibly. It also illustrates least-squares minimization of partially vacant sites, in which site populations are first refined independently and then with reasonable restrictions on chemical composition, until complete convergence is achieved. This example also demonstrates the application of specific constraints in GSAS.

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Crystal Structure of Mn7(OH)3(VO4)4: Making Sense of Complex Disorder

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  • 发表日期：

    2025年

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  • Peter Zavalij,
  • Vitalij Pecharsky

摘要

This chapter demonstrates the use of structural analogy to solve a moderately complex inorganic structure featuring ten independent atoms occupying various sites in a noncentrosymmetric hexagonal space group. Several sites are partially occupied, providing an opportunity to learn how to refine the chemical composition sensibly. It also illustrates least-squares minimization of partially vacant sites, in which site populations are first refined independently and then with reasonable restrictions on chemical composition, until complete convergence is achieved. This example also demonstrates the application of specific constraints in GSAS.