New CuSO4-related high-temperature polymorph of AgIISO4**,Zeitschrift für anorganische und allgemeine Chemie

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New CuSO4-related high-temperature polymorph of AgIISO4**
Zeitschrift für anorganische und allgemeine Chemie ( IF 1.1 ) Pub Date : 2022-10-06 , DOI: 10.1002/zaac.202200252
Wojciech Grochala ₁ , Mateusz Domanski ₂ , Zoran Mazej ₃

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Silver(II) compounds exhibit powerful oxidizing properties and strong magnetic superexchange, but most of them comprise fluoride ligands. AgSO₄ is a rare fluorine-free salt of Ag(II) which found some application in organic chemistry. Here, we report a discovery of a new AgSO₄ polymorph (β). The distinct nature of the two polytypes of AgSO₄ is established using powder X-ray diffraction, vibrational spectroscopy and theoretical calculations. The β polymorph crystallizes in the monoclinic system (P2₁/n) and shows structural similarities with CuSO₄. DFT calculations indicate very small differences in the energy of the two AgSO₄ polymorphs and that the relative stability of the β polymorph should increase with temperature. The monoclinic distortion of the orthorhombic CuSO₄ prototype originates from an unprecedented strong antiferromagnetic interaction between Ag sites along the unit cell diagonal.

中文翻译：

新的 CuSO4 相关的 AgIISO4 高温多晶型物**

银(II) 化合物表现出强大的氧化性能和强磁性超交换，但它们中的大多数包含氟化物配体。AgSO ₄是一种稀有的无氟 Ag(II) 盐，在有机化学中有一些应用。在这里，我们报告了一种新的 AgSO ₄多晶型物 (β) 的发现。使用粉末 X 射线衍射、振动光谱和理论计算确定了 AgSO _{4的两种多型体的不同性质。}β多晶型物在单斜晶系( P 2 ₁ / n )中结晶，与CuSO ₄结构相似。DFT 计算表明两种 AgSO _{4的能量差异非常小}多晶型物和 β 多晶型物的相对稳定性应该随温度增加。_{正交晶系 CuSO 4}原型的单斜畸变源于沿晶胞对角线的银位点之间前所未有的强反铁磁相互作用。

更新日期：2022-10-06

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