(Nd3SiS7)2(Nd3SiS4BS3): A mixed metal thioborate-thiosilicate

The discovery of new compounds is essential for the ongoing development of materials science. Herein, we report a novel quaternary, three-dimensional thioborate (Nd3SiS7)2(Nd3SiS4BS3) structure, synthesized via the flux assisted facile boron chalcogen mixture method. Single crystal X-ray diffraction was used to determine the crystal structure. The compound crystallizes in the hexagonal crystal system in the noncentrosymmetric space group P63. The structure is charge-balanced with a 33.33% occupancy of the boron site. The effective magnetic moment of (Nd3SiS7)2(Nd3SiS4BS3) determined from the temperature dependence of the magnetic susceptibility over the 2 – 300 K temperature range is 6.21 μB/F. U. The susceptibility plot reveals paramagnetic behavior. (Nd3SiS7)2(Nd3SiS4BS3) exhibits a semiconducting band gap of 2.1(1) eV from UV-vis diffuse reflectance measurement, and density functional theory (DFT) calculations confirm its semiconducting character with a calculated band gap of approximately 0.99 eV.