Published online by Cambridge University Press: 31 January 2011
SmCa4O(BO3)3 (SCOB) crystallizes in the noncentrosymmetric monoclinic space group Cm with cell parameters a = 0.8129(5), b = 1.6076(1), c = 0.3584(1) nm, β = 101.36(2)°, and Z = 2. Raman results showed that the characteristic spectra of SCOB are mainly contributed by the B–O triangles and partly by the Ca(1)–O octahedra. The structural rigidity of SCOB is mainly ascribed to the B–O bond stretching and bending modes and partly by the Ca(1)–O bonds. The rigid structure of the B–O triangles and the quasi-rigid structure of the Ca(1)–O octahedra are necessary to the SCOB crystal as a laser host. The large distortions of the Sm–O and Ca(2)–O octahedra intensify the polar forces and anisotropic lattice forces, which generally imply the best nonlinear properties possible for SCOB as a nonlinear optical material and piezocrystal. Thermal measurements show a larger value of the specific heat and three small expansion coefficients, which show that SCOB can allow a large temperature gradient, especially in the Y direction. Displacement parameters indicated that the thermal ellipsoids of the Sm and Ca(2) atoms had significantly large components along the b direction. Synthetical study indicated that the SCOB crystal should be outstanding as an efficient self-frequency doubled material.