论文标题
Agiiso4的新型CUSO4相关高温多晶型物
New CuSO4-related high-temperature polymorph of AgIISO4
论文作者
论文摘要
银（II）化合物表现出强大的氧化特性和强磁性额定特性。 AGSO4是Ag（II）的罕见无氟盐，发现在有机化学中进行了一些应用。在这里，我们报告了新的AGSO4多晶型物（\ b {eta}）的发现。使用粉末X射线衍射，振动光谱和理论计算，建立了AGSO4两种多型的独特性质。 \ b {eta} polymorph在单斜系统（p21/n）中结晶，并显示与CUSO4的结构相似性。 DFT计算表明，两个多晶型物AGSO4的能量的差异很小，但是\ b {eta} polymorph的相对稳定性应随温度而增加。正交CUSO4原型的单斜斜变形源自沿晶胞对角线的AG位点之间前所未有的强抗抗铁磁相互作用。
Silver(II) compounds exhibit powerful oxidizing properties and strong magnetic superexchange. 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 (\b{eta}). The distinct nature of the two polytypes of AgSO4 is established using powder x-ray diffraction, vibrational spectroscopy and theoretical calculations. The \b{eta} 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 polymorphs AgSO4, but the relative stability of the \b{eta} 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.
