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Persistence of Mixed and Non-intermediate Valence in the High-Pressure Structure of Silver(I,III) Oxide, AgO: A Combined Raman, X-ray Diffraction (XRD), and Density Functional Theory (DFT) Study
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2017-05-02 00:00:00 , DOI: 10.1021/acs.inorgchem.7b00405 Adam Grzelak 1, 2 , Jakub Gawraczyński 1, 2 , Tomasz Jaroń 2, 3 , Maddury Somayazulu 3 , Mariana Derzsi 2 , Viktor Struzhkin 3 , Wojciech Grochala 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2017-05-02 00:00:00 , DOI: 10.1021/acs.inorgchem.7b00405 Adam Grzelak 1, 2 , Jakub Gawraczyński 1, 2 , Tomasz Jaroń 2, 3 , Maddury Somayazulu 3 , Mariana Derzsi 2 , Viktor Struzhkin 3 , Wojciech Grochala 2
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The X-ray diffraction data collected up to ca. 56 GPa and the Raman spectra measured up to 74.8 GPa for AgO, or AgIAgIIIO2, which is a prototypical mixed valence (disproportionated) oxide, indicate that two consecutive phase transitions occur: the first-order phase transition occurs between 16.1 GPa and 19.7 GPa, and a second-order phase transition occurs at ca. 40 GPa. All polymorphic forms host the square planar [AgIIIO4] units typical of low-spin AgIII. The disproportionated Imma form persists at least up to 74.8 GPa, as indicated by Raman spectra. Theoretical hybrid density functional theory (DFT) calculations show that the first-order transition is phonon-driven. AgO stubbornly remains disproportionated up to at least 100 GPa—in striking contrast to its copper analogue–and the fundamental band gap of AgO is ∼0.3 eV at this pressure and is weakly pressure-dependent. Metallization of AgO is yet to be achieved.
中文翻译：
氧化银（I，III），AgO高压结构中混合和非中间价的持久性：结合拉曼，X射线衍射（XRD）和密度泛函理论（DFT）的研究
收集的X射线衍射数据大约为。对于典型的混合化合价（歧化）氧化物，AgO或Ag I Ag III O 2的56 GPa和拉曼光谱测得的最高拉曼光谱为74.8 GPa ，表明发生了两个连续的相变：一阶相变发生在16.1之间GPa和19.7 GPa，并且在大约190°F处发生二阶相变。40 GPa。所有多晶型物都具有低自旋Ag III典型的正方形平面[Ag III O 4 ]单元。不相称的伊玛如拉曼光谱所示，该形式至少持续存在高达74.8 GPa。理论混合密度泛函理论（DFT）计算表明，一阶跃迁是声子驱动的。与铜类似物形成鲜明对比的是，AgO顽固地保持了至少100 GPa的歧化度，并且在此压力下，AgO的基带隙约为0.3 eV，并且与压力的关系微弱。AgO的金属化尚待实现。
更新日期：2017-05-02
中文翻译：
氧化银（I，III），AgO高压结构中混合和非中间价的持久性：结合拉曼，X射线衍射（XRD）和密度泛函理论（DFT）的研究
收集的X射线衍射数据大约为。对于典型的混合化合价（歧化）氧化物，AgO或Ag I Ag III O 2的56 GPa和拉曼光谱测得的最高拉曼光谱为74.8 GPa ，表明发生了两个连续的相变：一阶相变发生在16.1之间GPa和19.7 GPa，并且在大约190°F处发生二阶相变。40 GPa。所有多晶型物都具有低自旋Ag III典型的正方形平面[Ag III O 4 ]单元。不相称的伊玛如拉曼光谱所示，该形式至少持续存在高达74.8 GPa。理论混合密度泛函理论（DFT）计算表明，一阶跃迁是声子驱动的。与铜类似物形成鲜明对比的是，AgO顽固地保持了至少100 GPa的歧化度，并且在此压力下，AgO的基带隙约为0.3 eV，并且与压力的关系微弱。AgO的金属化尚待实现。
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