Sodium zirconium double phosphate NaZr₂(PO₄)₃ can be used as a starting point for investigations of high‐entropy materials. Apart from the frequently used approach of partial substitution with four or more different transition metal cations, this class of materials also allows multiple substitutions of the phosphate groups. Herein modifications of the polyanionic lattice are considered and high‐entropy compositions are numerically determined with up to eight elements on the central tetrahedral lattice site of the so‐called NaSICON structure. For this study, the chemical formula was fixed as Na₃Zr₂(EO₄)₃ with E=B, Al, Si, P, As, Sb, S, Se and Te. The number of compositions increases exponentially with the increasing number of elements involved and with decreasing equal step size for each element. The maximum number of 237258 compositions is found for Na₃Zr₂([B,Al,Si,P,As,Sb,S,Se]O₄)₃ with a step size of 0.1 mol/formula unit. Of this compositional landscape, 143744 compositions fulfil the definitions of high‐entropy materials. The highest entropy factor of ΔS_config/R=‐2.0405 is attributed to the compositions Na₃Zr₂(B_0.5Al_0.6Si_0.4P_0.3As_0.3Sb_0.3S_0.3Se_0.3)O₁₂ and Na₃Zr₂(B_0.6Al_0.5Si_0.4P_0.3As_0.3Sb_0.3S_0.3Se_0.3)O₁₂.

中文翻译：

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导致高熵钠离子导体的聚阴离子晶格修饰：可访问组合物的数学解决方案。

双磷酸锆钠 NaZr ₂ (PO ₄ ) ₃可用作研究高熵材料的起点。除了常用的用四种或更多种不同的过渡金属阳离子进行部分取代的方法外，这类材料还允许磷酸基团的多次取代。本文考虑了聚阴离子晶格的修改，并在所谓的 NaSICON 结构的中心四面体晶格位点上用多达 8 个元素在数值上确定了高熵组成。在本研究中，化学式固定为 Na ₃ Zr ₂ (EO ₄ ) ₃其中 E=B、Al、Si、P、As、Sb、S、Se 和 Te。随着所涉及的元素数量的增加以及每个元素的相等步长的减小，组合物的数量呈指数增长。_{Na 3} Zr ₂ ([B,Al,Si,P,As,Sb,S,Se]O ₄ ) ₃的最大数量为 237258 种成分，步长为 0.1 mol/公式单位。在这个构图景观中，有 143744 种构图符合高熵材料的定义。_{ΔS config} / R =‐2.0405的最高熵因子归因于成分 Na ₃ Zr ₂ (B _0.5 Al _0.6 Si _0.4 P _0.3As _0.3 Sb _0.3 S _0.3 Se _0.3 )O ₁₂和 Na ₃ Zr ₂ (B _0.6 Al _0.5 Si _0.4 P _0.3 As _0.3 Sb _0.3 S _0.3 Se _0.3 )O ₁₂。