Yan, NanaXu, HongyiZhang, WennaSun, TantanGuo, PengTian, PengLiu, Zhongmin2025-05-302025-05-301387-1811ORCID:/0000-0002-8271-3906/work/162953337http://www.scopus.com/inward/record.url?scp=85041458514&partnerID=8YFLogxKhttps://hdl.handle.net/1885/733754843In this work, we have synthesized four SAPO-34/44 (framework type code: CHA) samples by utilizing different organic structure-directing agent (OSDA) such as cyclohexylamine (CA), n-butylamine (BA), diisopropylamine (DIPA), and dipropylamine (DPA). An approach combining Rietveld refinement and simulated annealing has been successfully applied to determine the location of the individual OSDA and the host (inorganic framework)-guest (OSDA) interaction. The final Rietveld refinements show that 1) one cha cage can be occupied by either two OSDAs (CA and BA) in the up-and-down arrangement or one OSDA (DIPA and DPA) in the longitudinal configuration and 2) the classical hydrogen bond between CA/BA and the inorganic framework in SAPO-44-CA and SAPO-34-BA could be identified. The host-guest interactions among these four samples are also investigated by FT-IR, which are consistent with Rietveld refinement results. The approach employed here could be applicable for the host-guest investigation in other crystalline porous materials.We acknowledge financial support from National Natural Science Foundation of China (No. 21676262 ), Key Research Program of Frontier Sciences, Chinese Academy of Sciences (Grant No. QYZDB-SSW-JSC040 ), and CAS Pioneer Hundred Talents Program ( Y706071202 ). We would like to thank the anonymous reviewer's insightful suggestion involving the identification of partially protonated OSDAs through the Raman spectrum. We are also grateful to Dr. Jingfeng Han in DICP for his kind help of Raman spectrum measurements.5enPublisher Copyright: © 2018 Elsevier Inc.Different OSDAsHost-guest interactionRietveld refinementSAPO-34Simulated annealing2018-07-0110.1016/j.micromeso.2018.01.00285041458514