2020
DOI: 10.1021/acs.chemmater.0c02657
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Ba2[MoO3(OH)(IO3)2]IO3: A Promising SHG Material Featuring a Λ-Shaped Functional Motif Achieved by Universal Mono-Site Substitution

Abstract: The first polar alkaline-earth metal molybdenum iodate, Ba 2 [MoO 3 (OH)(IO 3 ) 2 ]IO 3 , with a Λ-shaped [MoO 3 (OH)(IO 3 ) 2 ] 3− functional motif, was rationally designed. A zero-dimensional (0D) [MoO 3 (OH)(IO 3 ) 2 ] 3− unit is derived from 0D [MoO 2 (OH)(IO 3 ) 3 ] 2− polyanion through anionic monosite substitution. Ba 2 [MoO 3 (OH)(IO 3 ) 2 ]IO 3 possesses a strong phase-matchable second-harmonic-generation (SHG) response of approximately 8 times that of benchmark KH 2 PO 4 (KDP), a broad transparent sp… Show more

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Cited by 45 publications
(32 citation statements)
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“…The Mo‐O distances range from 1.730(11) to 2.112(12) Å and the I‐O distances range from 1.788(11) to 1.839(10) Å. All of these are consistent with other related compounds [43, 44] . The BVSs of all atoms are also calculated.…”
Section: Figuresupporting
confidence: 72%
See 1 more Smart Citation
“…The Mo‐O distances range from 1.730(11) to 2.112(12) Å and the I‐O distances range from 1.788(11) to 1.839(10) Å. All of these are consistent with other related compounds [43, 44] . The BVSs of all atoms are also calculated.…”
Section: Figuresupporting
confidence: 72%
“…The UV/Vis‐NIR diffuse reflection spectrum of Ba 2 [MoO 3 F(IO 3 )](MoO 3 F 2 ) was also measured (Figure 2 a). Ba 2 [MoO 3 F(IO 3 )](MoO 3 F 2 ) exhibits a short UV cut‐off edge of 305 nm, corresponding to the band gaps of 3.55 eV (see the inset of Figure 2 a), which is comparable to other ETM iodates, such as KRb[(MoO 3 ) 2 (IO 3 ) 2 ] (3.32 eV), [45] Ba 2 [MoO 3 (OH)(IO 3 ) 2 ]IO 3 (3.78 eV), [43] K 5 (W 3 O 9 F 4 )IO 3 (3.83 eV), [46] BaNbO(IO 3 ) 5 (3.64 eV) [47] . Generally, the large optical band gap can imply a high LDT.…”
Section: Figuresupporting
confidence: 52%
“…All of these are consistent with other related compounds. [43,44] The BVSs of all atoms are also calculated. That indicates that the BVSs for Ba(1), Ba(2), I(1), Mo(1) and Mo(2) atoms are 2.11, 1.81, 5.07, 5.97 and 5.92, respectively.…”
Section: Methodsmentioning
confidence: 99%
“…and SALP-involving metal cations (Pb 2+ and Bi 3+ , etc.) can easily induce non-centrosymmetric (NCS) structures and large SHG responses, [28][29][30][31][32][33][34][35][36] such as BiOIO 3 (12.5 Â KDP). 37 Nevertheless, the adoption of d 0 -TM/SALP-involving metal cations would inevitably narrow the band gap due to the d-d/s-p electronic transition, and further reduce the LDT of the materials.…”
Section: Introductionmentioning
confidence: 99%