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MnSnTeO6: A Chiral Antiferromagnet Prepared by a Two-Step Topotactic Transformation.
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-01-08 , DOI: 10.1021/acs.inorgchem.9b03423 Elena Zvereva 1, 2 , Kirill Bukhteev 1 , Maria Evstigneeva 3 , Evgenia Komleva 4 , Grigory Raganyan 1 , Konstantin Zakharov 1 , Yevgeny Ovchenkov 1 , Alexander Kurbakov 5, 6 , Mariia Kuchugura 5, 6 , Anatoliy Senyshyn 7 , Sergey Streltsov 4, 8 , Alexander Vasiliev 1, 2, 9 , Vladimir Nalbandyan 3
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-01-08 , DOI: 10.1021/acs.inorgchem.9b03423 Elena Zvereva 1, 2 , Kirill Bukhteev 1 , Maria Evstigneeva 3 , Evgenia Komleva 4 , Grigory Raganyan 1 , Konstantin Zakharov 1 , Yevgeny Ovchenkov 1 , Alexander Kurbakov 5, 6 , Mariia Kuchugura 5, 6 , Anatoliy Senyshyn 7 , Sergey Streltsov 4, 8 , Alexander Vasiliev 1, 2, 9 , Vladimir Nalbandyan 3
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MnSnTeO6, a new chiral antiferromagnet, was prepared both by topotactic transformation of the metastable rosiaite-type polymorph and by direct synthesis from coprecipitated hydroxides. Its structure and its static and dynamic magnetic properties were studied comprehensively both experimentally (through X-ray and neutron powder diffraction, magnetization, specific heat, dielectric permittivity, and ESR techniques) and theoretically (by means of ab initio density functional theory (DFT) calculations within the spin-polarized generalized gradient approximation). MnSnTeO6 is isostructural with MnSb2O6 (space group P321) and does not show any structural transition between 3 and 300 K. The magnetic susceptibility and specific heat exhibit an antiferromagnetic ordering at TN ≈ 9.8 K, which is confirmed by low-temperature neutron data. At the same time, the thermodynamic parameters demonstrate an additional anomaly on the temperature dependences of magnetic susceptibility χ(T), specific heat Cp(T) and dielectric permittivity ε(T) at T* ≈ 4.9 K, which is characterized by significant temperature hysteresis. Clear enhancement of the dielectric permittivity at T* is most likely to reflect the coupling of dielectric and magnetic subsystems leading to development of electric polarization. It was established that the ground state of MnSnTeO6 is stabilized by seven exchange parameters, and neutron diffraction revealed incommensurate magnetic structure with propagation vector k = (0, 0, 0.183) analogous to that of MnSb2O6. Ab initio DFT calculations demonstrate that the strongest exchange coupling occurs between planes along diagonals. All exchange parameters are antiferromagnetic and reveal moderate frustration.
中文翻译：
MnSnTeO6：通过两步定势变换制备的手性反铁磁体。
MnSnTeO6是一种新的手性反铁磁体，它是通过亚稳态硅藻土型多晶型的定势转化以及通过共沉淀氢氧化物的直接合成而制备的。通过实验（通过X射线和中子粉末衍射，磁化，比热，介电常数和ESR技术）和理论上（通过从头算密度函数理论（DFT））全面研究了其结构及其静态和动态磁性能。自旋极化广义梯度近似中的计算）。MnSnTeO6与MnSb2O6是同构的（空间群P321），并且在3 K和300 K之间没有任何结构转变。磁化率和比热在TN≈9.8 K时显示出反铁磁有序，这由低温中子数据证实。与此同时，热力学参数表明，在T *≈4.9 K时，磁化率χ（T），比热Cp（T）和介电常数ε（T）对温度的依赖性还存在另一个异常，其特征是明显的温度滞后。T *处介电常数的明显提高最有可能反映介电子系统和磁子系统的耦合，从而导致极化的发展。可以确定的是，MnSnTeO6的基态通过七个交换参数得以稳定，中子衍射显示出与MnSb2O6相似的，传播矢量k =（0，0，0.183）的不相称的磁性结构。从头算DFT计算表明，最强的交换耦合发生在沿对角线的平面之间。
更新日期：2020-01-09
中文翻译：
MnSnTeO6：通过两步定势变换制备的手性反铁磁体。
MnSnTeO6是一种新的手性反铁磁体，它是通过亚稳态硅藻土型多晶型的定势转化以及通过共沉淀氢氧化物的直接合成而制备的。通过实验（通过X射线和中子粉末衍射，磁化，比热，介电常数和ESR技术）和理论上（通过从头算密度函数理论（DFT））全面研究了其结构及其静态和动态磁性能。自旋极化广义梯度近似中的计算）。MnSnTeO6与MnSb2O6是同构的（空间群P321），并且在3 K和300 K之间没有任何结构转变。磁化率和比热在TN≈9.8 K时显示出反铁磁有序，这由低温中子数据证实。与此同时，热力学参数表明，在T *≈4.9 K时，磁化率χ（T），比热Cp（T）和介电常数ε（T）对温度的依赖性还存在另一个异常，其特征是明显的温度滞后。T *处介电常数的明显提高最有可能反映介电子系统和磁子系统的耦合，从而导致极化的发展。可以确定的是，MnSnTeO6的基态通过七个交换参数得以稳定，中子衍射显示出与MnSb2O6相似的，传播矢量k =（0，0，0.183）的不相称的磁性结构。从头算DFT计算表明，最强的交换耦合发生在沿对角线的平面之间。
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