LiMoO3(IO3): A new molybdenyl iodate based on WO3-type sheets with large SHG response

Abstract A novel lithium molybdenyl iodate, LiMoO 3 (IO 3 ), has been prepared by hydrothermal reactions at 170 °C. Its crystal structure has been determined from single-crystal X-ray data: space group P 2 1 , a  = 5.4104(4) A, b  = 5.3158(3) A, c  = 9.0025(7) A, β  = 106.863(6)°, Z  = 2. LiMoO 3 (IO 3 ) is a new layered material containing [ Mo O 3 ( I O 3 ) ] 1 − anionic layers separated by Li + cations. The anionic layer has an unprecedented configuration consisting of WO 3 -type sheets “capped” by IO 3 − groups. The iodate groups have their stereochemically active nonbonded electron pairs align along the b -axis, which creates the polarity in the structure. Second-harmonic-generation measurements on LiMoO 3 (IO 3 ) display a response of about 4 × KH 2 PO 4 . DTA measurements demonstrate that LiMoO 3 (IO 3 ) is stable up to at least 430 °C. UV–vis diffuse reflectance spectrum of this compound shows a high degree of transparency from 1.1 to 2.8 eV and a band gap of about 2.8 eV.