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Determination of the miscibility gap in the solid solutions series of methylammonium lead iodide/chloride.
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2018-08-30 , DOI: 10.1107/s2052520618010764
Alexandra Franz 1 , Daniel M Többens 1 , Julia Steckhan 1 , Susan Schorr 1
Affiliation  

Perovskites are widely known for their enormous possibility of elemental substitution, which leads to a large variety of physical properties. Hybrid perovskites such as CH3NH3PbI3 (MAPbI3) and CH3NH3PbCl3 (MAPbCl3) are perovskites with an A[XII]B[VI]X[II]3‐structure, where A is an organic molecule, B is a lead(II) cation and X is a halide anion of iodine or chlorine. Whereas MAPbCl3 crystallizes in the cubic space group Pm{\overline 3}m, MAPbI3 is in the tetragonal space group I4/mcm. The substitution of I by Cl leads to an increased tolerance against humidity but is challenging or even impossible due to their large difference in ionic radii. Here, the influence of an increasing Cl content in the reaction solution on the miscibility of the solid solution members is examined systematically. Powders were synthesized by two different routes depending on the I:Cl ratio. High‐resolution synchrotron X‐ray data are used to establish values for the limits of the miscibility gap which are 3.1 (1.1) mol% MAPbCl3 in MAPI and 1.0 (1) mol% MAPbI3 in MAPCl. The establishment of relations between average pseudo‐cubic lattice parameters for both phases allows a determination of the degree of substitution from the observed lattice parameters.

中文翻译:

测定甲基铵碘化铅/氯化物固溶体系列中的混溶间隙。

钙钛矿因其元素取代的巨大可能性而广为人知,这会导致多种物理性质。混合钙钛矿,例如CH 3 NH 3碘化铅3(MAPbI 3)和CH 3 NH 3 PBCL 3(MAPbCl 3)是具有钙钛矿[XII][VI] X [II] 3 -结构,其中是有机分子,B是铅(II)阳离子,X是碘或氯的卤化物阴离子。而MAPbCl 3在立方空间群中结晶Pm {\ overline 3} m,MAPbI 3在四边形空间群I 4 / mcm中。用Cl取代I导致增加的耐湿性,但是由于它们在离子半径上的巨大差异而具有挑战性甚至是不可能的。在此,系统地研究了反应溶液中Cl含量的增加对固溶体互溶性的影响。根据I:Cl的比例,通过两种不同的途径合成了粉末。高分辨率同步加速器X射线数据用于建立混溶间隙极限的值,即MAPI中的3.1(1.1)mol%MAPbCl 3和1.0(1)mol%MAPbI 3在MAPCl中。在两个阶段的平均伪三次晶格参数之间建立关系可以从观察到的晶格参数确定取代度。
更新日期:2018-08-30
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