论文标题
在新的中和高层低对称性钨的局部结构的特殊性
Peculiarities of the local structure in new medium- and high-entropy, low-symmetry tungstates
论文作者
论文摘要
新的单斜利（$ p2 $/$ c $）钨 - 中等渗透钨，（Mn，Ni，Cu，Zn）wo $ _4 $，以及高肠道钨，（Mn，Co，co，co，ni，ni，cu，cu，cu，cu，zn）wo $ $ _4 $ - 已合成和特征化。通过粉末X射线衍射和拉曼光谱证实它们的相纯度和固体溶液性质。 X射线吸收光谱用于探测金属阳离子周围的局部结构。 The atomic structures based on the ideal solid solution model were optimized by a simultaneous analysis of the extended X-ray absorption fine structure spectra at multiple metal absorption edges - five for (Mn,Ni,Cu,Zn)WO$_4$ and six for (Mn,Co,Ni,Cu,Zn)WO$_4$ - by means of reverse Monte Carlo simulations. In both compounds, Ni$^{2+}$ ions have the strongest tendency to organize their local environment and form slightly distorted [NiO$_6$] octahedra, whereas Mn$^{2+}$, Co$^{2+}$, and Zn$^{2+}$ ions have a strongly distorted octahedral coordination.最吸引人的结果是，（Mn，Ni，Cu，Cu，Zn）的形状是$ $ _4 $和（Mn，Co，Ni，Cu，Cu，Cu，Zn）wo $ _4 $的形状与纯Cuwo $ _4 $相差，在纯cuwo $ _4 $中有所不同。随着稀释程度的增加。
New monoclinic ($P2$/$c$) tungstates - a medium-entropy tungstate, (Mn,Ni,Cu,Zn)WO$_4$, and a high-entropy tungstate, (Mn,Co,Ni,Cu,Zn)WO$_4$ - were synthesized and characterized. Their phase purity and solid solution nature were confirmed by powder X-ray diffraction and Raman spectroscopy. X-ray absorption spectroscopy was used to probe the local structure around metal cations. The atomic structures based on the ideal solid solution model were optimized by a simultaneous analysis of the extended X-ray absorption fine structure spectra at multiple metal absorption edges - five for (Mn,Ni,Cu,Zn)WO$_4$ and six for (Mn,Co,Ni,Cu,Zn)WO$_4$ - by means of reverse Monte Carlo simulations. In both compounds, Ni$^{2+}$ ions have the strongest tendency to organize their local environment and form slightly distorted [NiO$_6$] octahedra, whereas Mn$^{2+}$, Co$^{2+}$, and Zn$^{2+}$ ions have a strongly distorted octahedral coordination. The most intriguing result is that the shape of [CuO$_6$] octahedra in (Mn,Ni,Cu,Zn)WO$_4$ and (Mn,Co,Ni,Cu,Zn)WO$_4$ differs from that found in pure CuWO$_4$, where a strong Jahn-Teller distortion is present: [CuO$_6$] octahedra become more regular with increasing degree of dilution.
