Growth, structure, and optical properties of a self-activated crystal: Na2Nd2O(BO3)2

Abstract A self-activated crystal Na2Nd2O(BO3)2 has been grown from the Na2O–Nd2O3–B2O3–NaF system. Its structure was determined by single crystal X-ray diffraction, and verified by infrared spectrum and inductively coupled plasma optical emission spectrometry. Na2Nd2O(BO3)2 crystallizes in the monoclinic crystal system, space group P21/c with unit-cell parameters a = 10.804 A, b = 6.421 A, c = 10.450 A, β = 117.95°, Z = 4, and V = 640.4 A3. Its absorption and emission spectra were measured at room temperature. Based on the absorption spectrum, the spontaneous transition probabilities, fluorescence branch ratio, and the radiation lifetime of 4F3/2 state were calculated. The emission properties under the 355 nm excitation were also evaluated. The electronic structure of Na2Nd2O(BO3)2 was calculated by the first-principles method. The obtained results show that Na2Nd2O(BO3)2 may be a promising microchip laser material.