Wide band gap and low Urbach energy was found in UV absorption spectra.
Low dielectric constant along with phase change transition at 33 °C was found.
A saturated hysteresis loop and piezoelectricity (d33 & g33) was observed.
The SHG efficiency was found to be 1.2 times that of KDP.
New semiorganic nonlinear optical single crystals of Lithium nitrate oxalate monohydrate (LNO) were grown by slow evaporation solution technique. Single crystal X-ray diffraction study indicated that LNO crystal belongs to the triclinic system with space group P1. Various functional groups present in the material were identified by FTIR and Raman analysis. UV–vis study showed the high transparency of crystals with a wide band gap 5.01 eV. Various Optical constants i.e. Urbach energy (Eu), extinction coefficient (K), refractive index, optical conductivity, electric susceptibility with real and imaginary parts of dielectric constant were calculated using the transmittance data which have applications in optoelectronic devices. A sharp emission peak was found at 438 nm in photoluminescence measurement, which revealed suitability of crystal for fabricating violet lasers. In dielectric studies, a peak has been observed at 33 °C which is due to ferroelectric to paraelectric phase transition. Piezoelectric charge coefficients (d33 = 9.2 pC/N and g33) have been calculated, which make it a suitable for piezoelectric devices applications. In ferroelectric studies, a saturated loop was found in which the values of coercive field and remnant polarization were found to be 2.18 kV/cm and 0.39 μC/cm2, respectively. Thermal behavior was studied by TGA and DSC studies. The relative SHG efficiency of LNO was found to be 1.2 times that of KDP crystal. In microhardness study, Meyer’s index value was found to be 1.78 which revealed its soft nature. These optical, dielectric, piezoelectric, ferroelectric, mechanical and non-linear optical properties of grown crystal establish the usefulness of this material for optoelectronics, non-volatile memory and piezoelectric devices applications.