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A new zero-dimensional(0D) thioborate compound Ba_(13)(BS_3)_6(SnS_6), the first one in the AE/B/Sn/Q(AE=alkali-earth metals; Q=S, Se, Te) family, has been synthesized by conventional high-temperature solid-state reaction. It crystallizes in the trigonal space group of R3(No. 148) with a=b=21.4634(6) ?, c=8.3653(5) ?, V=3337.4(2) ?~3, Z=3, M_r=2738.41, D_c=4.088 g/cm~3, μ=12.977 mm~(-1), F(000)=3576, the final R=0.0208 and w R=0.0505 with I > 2σ(I), 3.28<θ<27.49°, w=1/[σ~2(F_o~2) +(0.0253P)~2 + 0.0000P], where P =(F_o~2 + 2F_c~2)/3, S=1.051,(Δρ)max=0.639 and(Δρ)min=–1.195 e/?~3. The structure is constructed by discrete [BS_3]~(3–) trigonal planes and isolated [SnS_6]~(8–) octahedra with Ba~(2+) cations filled among them. The IR spectrum indicates the presence of lighter element boron. Its optical band gap shown by the UV-Vis-near-IR spectrum is about 2.69 e V, which agrees well with the electronic structure calculation.
A new zero-dimensional (0D) thioborate compound Ba_ (13) (BS_3) _6 (SnS_6), the first one in the AE / B / Sn / Q (AE = alkali- earth metals; Q = S, Se, Te) family, has been synthesized by conventional high-temperature solid-state reaction. It crystallizes in the trigonal space group of R3 (No. 148) with a = b = 21.4634 (6) ?, c = 8.3653 3337.4 (2)? 3, Z = 3, M_r = 2738.41, D_c = 4.088 g / cm 3, μ = 12.977 mm -1, F (000) = 3576, the final R = 0.0208 and w R = 0.0505 with I> 2σ (I), 3.28 <θ <27.49 ° and w = 1 / [σ ~ 2 (F_o ~ 2) + (0.0253P) ~2 + 0.0000P] where P = (F_o ~ 2 + (Δρ) max = 0.639 and (Δρ) min = -1.195 e /? ~ 3. The structure is constructed by discrete [BS_3] ~ trigonal planes and isolated [ The IR band indicates the presence of lighter element boron. Its optical band gap shown by the UV-Vis-near-IR spectrum is about 2.69 e V, which agrees well with the electronic structure calculation.