Ion Dynamics and Polymorphism in Cu20Te11Cl3,Inorganic Chemistry

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Ion Dynamics and Polymorphism in Cu20Te11Cl3
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2021-10-04 , DOI: 10.1021/acs.inorgchem.1c01764
Anna Vogel ₁ , Tom Nilges ₁

Affiliation

Coinage metal polychalcogenide halides are an intriguing class of materials, and many representatives are solid ion conductors and thermoelectric materials. The materials show high ion mobility, polymorphism, and various attractive interactions in the cation and anion substructures. Especially the latter feature leads to complex electronic structures and the occurrence of charge-density waves (CDWs) and, as a result, the first p–n–p switching materials. During our systematic investigations for new p–n–n switching materials in the Cu–Te–Cl phase diagram, we were able to isolate polymorphic Cu₂₀Te₁₁Cl₃, which we characterized structurally and with regard to its electronic and thermoelectric properties. Cu₂₀Te₁₁Cl₃ is trimorphic, with phase transitions occurring at 288 and 450 K. The crystal structures of two polymorphs, the α phase, stable above 450 K, and the β polymorph (288–450 K), are reported, and the complex structure chemistry featuring twinning upon a phase change is illustrated. We identified a dynamic cation substructure and a static anion substructure for all polymorphs, characterizing Cu₂₀Te₁₁Cl₃ as a solid Cu-ion conductor. Temperature-dependent measurements of the Seebeck coefficient and total conductivity were performed and substantiated a linear response of the Seebeck coefficient, a lack of CDWs, and no p–n–p switching. Reasons for a lack of CDWs in Cu₂₀Te₁₁Cl₃ are discussed and illustrated in the context of existing p–n–p switching materials.

中文翻译：

Cu20Te11Cl3中的离子动力学和多态性

铸币金属多硫属化物卤化物是一类有趣的材料，许多代表是固体离子导体和热电材料。该材料在阳离子和阴离子亚结构中显示出高离子迁移率、多态性和各种吸引相互作用。尤其是后一个特征导致复杂的电子结构和电荷密度波 (CDW) 的出现，并因此产生了第一个 p-n-p 开关材料。在我们对 Cu-Te-Cl 相图中新的 p-n-n 开关材料进行系统研究时，我们能够分离出多晶型 Cu ₂₀ Te ₁₁ Cl ₃，我们对其结构以及电子和热电特性进行了表征。铜₂₀ Te ₁₁Cl ₃是三晶型的，在 288 和 450 K 发生相变。报告了两种多晶型的晶体结构，α 相在 450 K 以上稳定，β 多晶型 (288–450 K)，以及复杂的结构化学以相变时的孪晶为特征。我们确定了所有多晶型物的动态阳离子亚结构和静态阴离子亚结构，将 Cu ₂₀ Te ₁₁ Cl ₃表征为固体铜离子导体。对塞贝克系数和总电导率进行了温度相关测量，并证实了塞贝克系数的线性响应，没有 CDW，没有 p-n-p 切换。Cu ₂₀ Te ₁₁ Cl 中缺少 CDW 的原因在现有 p-n-p 开关材料的背景下讨论和说明了图₃。

更新日期：2021-10-18

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