Cd3Sc(BO3)3: a novel orthoborate with pseudo-1D ∞[ScB6O18] chains

A new mixed rare-earth metal borate, Cd 3 Sc(BO 3 ) 3 was synthesized via a high-temperature solution method. Single-crystal X-ray diffraction reveals that it crystallizes in the trigonal space group R 3 ¯ (No. 148) with lattice parameters a = 11.5902(19) Å, c = 9.4230(14) Å, and Z = 6. The structure exhibits 1D ∞ [ScB 6 O 18 ] chains comprised of Sc-centered O octahedra and BO 3 triangles, and Cd atoms located in the space to balance charge. The synthesis, single crystal growth, thermal behavior, IR, Raman and UV–vis-NIR diffuse reflectance spectrums, luminescent property of the title compound have been characterized and analyzed. First-principles simulations for Cd 3 Sc(BO 3 ) 3 have been employed to rationalize the correlations between the molecular structure and optical properties.