Alignment of Λ-Shaped Basic Building Units to Construct One New KMoO3(IO3) Polar Polymorph.
Inorg Chem
; 62(9): 3896-3903, 2023 Mar 06.
Article
en En
| MEDLINE
| ID: mdl-36812064
ABSTRACT
Nonlinear optical (NLO) crystals assume an irreplaceable role in the development of laser science and technologies, yet the reasonable design of a high-performance NLO crystal remains difficult owing to the unpredictability of inorganic structures. In this research, we report the fourth polymorph of KMoO3(IO3), i.e., δ-KMoO3(IO3), to understand the effect of different packing patterns of basic building units on structures and properties. Among four polymorphs of KMoO3(IO3), the different stacking patterns of Λ-shaped cis-MoO4(IO3)2 units result in α- and ß-KMoO3(IO3) featuring nonpolar layered structures, whereas γ- and δ-KMoO3(IO3) display polar frameworks. Theoretical calculations and structure analysis reveal that IO3 units can be regarded as the main source of its polarization in δ-KMoO3(IO3). Further property measurements show that δ-KMoO3(IO3) exhibits a large second-harmonic generation response (6.6 × KDP), a wide band gap (3.34 eV), and a broad mid-infrared transparency region (â¼10 µm), which demonstrates that adjusting the arrangement of the Λ-shaped basic building units is an effective approach for rationally designing NLO crystals.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Inorg Chem
Año:
2023
Tipo del documento:
Article
País de afiliación:
China