Noncentrosymmetric YVSe2O8 and Centrosymmetric YVTe2O8: Macroscopic Centricities Influenced by the Size of Lone Pair Cation Linkers

Two new quaternary vanadium selenite and tellurite, i.e., YVSe2O8 and YVTe2O8, have been synthesized through hydrothermal and solid-state reactions. Both of the reported materials exhibit three-dimensional framework structures that are composed of layers of corner-shared VO6 octahedra, layers of edge-shared YO8 groups, and SeO3 or TeO3 linkers. While YVSe2O8 crystallizes in the orthorhombic noncentrosymmetric (NCS) space group, Abm2, YVTe2O8 reveals the monoclinic centrosymmetric (CS) space group, C2/m. The band gaps for YVSe2O8 and YVTe2O8 are calculated to be 2.7 and 2.2 eV, respectively, from the UV–vis diffuse reflectance spectra. Powder second harmonic generation (SHG) measurements using 1064 nm radiation reveals that NCS YVSe2O8 has a similar SHG efficiency to that of NH4H2PO4 (ADP). Detailed explanations of the structure–property relationships, effect of lone pair cation size on the macroscopic centricities, and full characterizations including infrared spectroscopy, thermal analyses, and elemental analyses are also presented.