Synthesis, Crystal and Electronic Structures, and Optical Property of the Chiral Y4InSbS9

摘要

The chiral sulfide YaInSbS9 has been prepared from stoichiometric elements at 1223 K in an evacuated silica tube.It crystallizes in the chiral tetragonal space group P43212 with a =9.8784(3),c =27.3106(16) (A),V=2665.04(19) (A)3,Z =8,Mr =880.75,Do =4.390 g/cm3,μ =22.285 mm-1,F(000) =3200,the final R =0.0302 and wR =0.0669 for 2961 observed reflections with I ＞ 2σ(I).The structure features infinite helical chains of [In2Sb2S1110-]∞ propagating along the c direction and they are separated by isolated y3+ cations and S2-anions.UV/Vis diffuse reflectance spectroscopy study shows that its optical gap is around 1.94 eV.Density functional theory (DFT) study indicates an indirect band gap with an electronic transfer excitation of S 3p to Y 5d orbital electrons.