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Tunable Salt-Inclusion Chalcogenides for Ion Exchange, Photoluminescence, and Scintillation
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-01-23 , DOI: 10.1021/acs.chemmater.2c03592 Anna A. Berseneva 1 , Lakshani W. Masachchi 1 , Luiz G. Jacobsohn 2 , Hans-Conrad zur Loye 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-01-23 , DOI: 10.1021/acs.chemmater.2c03592 Anna A. Berseneva 1 , Lakshani W. Masachchi 1 , Luiz G. Jacobsohn 2 , Hans-Conrad zur Loye 1
Affiliation
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Salt-inclusion chalcogenides (SICs) consisting of covalent and ionic building blocks have emerged as functional materials exhibiting novel topologies that result from the combination of the chalcogenide-based frameworks and the salt inclusions contained within them. Nine compositions of a novel family of SICs [Cs6X]AGa6Q12 (A = Na, K, and Rb; X = F, Cl, and Br; Q = S and Se) were synthesized via halide/polychalcogenide flux crystal growth and structurally characterized. Ex situ powder X-ray diffraction analysis was used to determine the optimal synthesis temperatures at which the titled SIC materials crystallized in the flux. Density functional theory calculations coupled with convex hull construction were performed to predict the stability of [Cs6X]AGa6Q12 compositions as a function of X, A, and Q and to identify their decomposition pathways. A combination of single-crystal X-ray diffraction and energy-dispersive spectroscopy was used to study single-crystal-to-single-crystal (SC-SC) ion-exchange-reaction, a process that also allowed for the synthesis of two additional members of this family, [Cs6F]NaGa6S12 and [Cs6–xRbxBr]RbGa6S12, which did not form during the direct flux crystal growth. Furthermore, single crystals of [Cs6X]AGa6Q12:Mn2+ were obtained through direct flux crystal growth and SC-SC ion-exchange reactions and studied for their photoluminescent behavior using individual single crystals. The emission profile changed as a function of Mn2+-content, the A cation identity, and the synthesis method used. Finally, radioluminescence measurements were carried out on [Cs6Cl]NaGa6S12:Mn2+ bulk samples, resulting in bright orange scintillation.
中文翻译：
用于离子交换、光致发光和闪烁的可调谐含盐硫族化物
由共价和离子结构单元组成的含盐硫族化物 (SIC) 已作为功能材料出现，展示了基于硫族化物的框架和其中包含的盐包合物的组合所产生的新型拓扑结构。通过卤化物/多硫族化物助熔剂合成了新型 SIC 家族的九种成分 [Cs 6 X ] A Ga 6 Q 12（A = Na、K 和 Rb；X = F、Cl 和 Br；Q = S 和 Se）晶体生长和结构表征。异地粉末 X 射线衍射分析用于确定标题 SIC 材料在熔剂中结晶的最佳合成温度。密度泛函理论计算与凸包构造相结合，以预测 [Cs 6 X ] A Ga 6 Q 12组合物作为X、A和Q的函数的稳定性，并确定它们的分解途径。单晶 X 射线衍射和能量色散光谱的组合被用于研究单晶到单晶 (SC-SC) 离子交换反应，该过程还允许合成另外两个这个家族的成员，[Cs 6F]NaGa 6 S 12和 [Cs 6– x Rb x Br]RbGa 6 S 12，它们不是在直接通量晶体生长过程中形成的。此外，通过直接通量晶体生长和 SC-SC 离子交换反应获得了[Cs 6 X ] A Ga 6 Q 12 :Mn 2+的单晶，并使用单个单晶研究了它们的光致发光行为。发射曲线随 Mn 2+含量的变化而变化，A阳离子身份，以及使用的合成方法。最后，对 [Cs 6 Cl]NaGa 6 S 12 :Mn 2+散装样品进行辐射发光测量，导致亮橙色闪烁。
更新日期：2023-01-23
中文翻译：
用于离子交换、光致发光和闪烁的可调谐含盐硫族化物
由共价和离子结构单元组成的含盐硫族化物 (SIC) 已作为功能材料出现，展示了基于硫族化物的框架和其中包含的盐包合物的组合所产生的新型拓扑结构。通过卤化物/多硫族化物助熔剂合成了新型 SIC 家族的九种成分 [Cs 6 X ] A Ga 6 Q 12（A = Na、K 和 Rb；X = F、Cl 和 Br；Q = S 和 Se）晶体生长和结构表征。异地粉末 X 射线衍射分析用于确定标题 SIC 材料在熔剂中结晶的最佳合成温度。密度泛函理论计算与凸包构造相结合，以预测 [Cs 6 X ] A Ga 6 Q 12组合物作为X、A和Q的函数的稳定性，并确定它们的分解途径。单晶 X 射线衍射和能量色散光谱的组合被用于研究单晶到单晶 (SC-SC) 离子交换反应，该过程还允许合成另外两个这个家族的成员，[Cs 6F]NaGa 6 S 12和 [Cs 6– x Rb x Br]RbGa 6 S 12，它们不是在直接通量晶体生长过程中形成的。此外，通过直接通量晶体生长和 SC-SC 离子交换反应获得了[Cs 6 X ] A Ga 6 Q 12 :Mn 2+的单晶，并使用单个单晶研究了它们的光致发光行为。发射曲线随 Mn 2+含量的变化而变化，A阳离子身份，以及使用的合成方法。最后，对 [Cs 6 Cl]NaGa 6 S 12 :Mn 2+散装样品进行辐射发光测量，导致亮橙色闪烁。
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