Abstract
We report the synthesis and optical properties of noncentrosymmetric (NCS) γ-Cs2I4O11 that was obtained through IO4 polyhedral rearrangements from centrosymmetric (CS) β-Cs2I4O11. Trifluoroacetic acid (TFA) acts as a structure-directing agent and plays a key role in the synthesis. It is suggested that the function of TFA is to promote rearrangement reactions found in the organic synthesis of stereoisomers. γ-Cs2I4O11 crystallizes in the NCS monoclinic space group P21 (No. 4) and exhibits a strong second-harmonic-generation (SHG) response of 5.0 × KDP (KH2PO4) under 1064 nm laser radiation. Additional SHG experiments indicate that the material is type I phase matchable. First-principles calculations show that SHG intensity mainly comes from its d34, d21, and d23 SHG tensor components. The synthetic strategy of discovering γ-Cs2I4O11 provides a new way for designing novel NCS SHG materials.
Original language | English (US) |
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Pages (from-to) | 2942-2950 |
Number of pages | 9 |
Journal | Inorganic chemistry |
Volume | 62 |
Issue number | 6 |
DOIs | |
State | Published - Feb 13 2023 |
Funding
M.-L.L., M.L., C.T., and P.S.H. thank the Welch Foundation (Grant E-1457) and the NSF (DMR – 2002319) for their support. The computational work by M.J.W. and J.M.R. was supported by the National Science Foundation (NSF) Grant no. DMR-2011208 and used resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. DOE Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under Contract no. DE-AC02-05CH11231.
ASJC Scopus subject areas
- Inorganic Chemistry
- Physical and Theoretical Chemistry
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CSD 2226590: Experimental Crystal Structure Determination
Liang, M.-L. (Contributor), Lacroix, M. (Contributor), Tao, C. (Contributor), Waters, M. J. (Contributor), Rondinelli, J. M. (Contributor) & Halasyamani, P. S. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2023
DOI: 10.25505/fiz.icsd.cc2dqyhl, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc2dqyhl&sid=DataCite
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