Single crystals of two new chalcogenides CsSc₅Te₈ and Cs_0.6(1)Ti₆Se₈ were synthesized by the high-temperature solid-state sealed tube method using a reactive flux (CsCl) at 1223 K. The crystal structures of CsSc₅Te₈ and Cs_0.6(1)Ti₆Se₈ were determined by single-crystal X-ray diffraction method. The compound CsSc₅Te₈ crystallizes in the monoclinic space group $C_{2h}^3$−C2/m with the lattice parameters a = 21.3376(15) Å, b = 4.1434(3) Å, c = 10.2853(7) Å, and β = 103.925(2)° having the two formula units (Z = 2). The asymmetric unit of CsSc₅Te₈ contains eight crystallographically independent atomic sites: Cs1 (site symmetry: 2/m), Sc1 (m), Sc2 (m), Sc3 (2/m), Te1 (m), Te2 (m), Te3 (m), and Te4 (m). The structure of CsSc₅Te₈ is built up of the three-dimensional anionic framework of $\begin{array}{c}3\\ \infty \end{array}{[{\text{Sc}}_5{\text{Te}}_8]}^{1-}$ where the Sc atoms are octahedrally coordinated with six Te atoms forming the one-dimensional tunnels approximately along the b-axis where the Cs⁺ cations are present. The compound Cs_0.6(1)Ti₆Se₈ crystallizes in the Nb₃Te₄ structure type with Z = 1, in the hexagonal space group $C_{6h}^2$−P6₃/m having cell dimensions of a = b = 9.9520(1) Å and c = 3.5710(1) Å. The asymmetric unit of Cs_0.6(1)Ti₆Se₈ structure is composed of four crystallographically independent sites with atoms Cs1 (site symmetry: $\bar{6}$..), Ti1 (m..), Se1 (m..), and Se2 ($\bar{6}$..). The Ti atoms are making distorted octahedral units by coordinating with six Se atoms. These TiSe₆ distorted octahedra share edges and corners with the adjacent TiSe₆ units to form three-dimensional anionic networks that generate one-dimensional tunnels approximately along the c-direction. The optical absorption measurements show that CsSc₅Te₈ is a semiconductor having a direct bandgap of 1.2(1) eV at room temperature consistent with the DFT studies.

通过高温固态密封管法，在1223 K下使用反应性通量（CsCl），合成了两种新的硫族化物CsSc ₅ Te ₈和Cs _0.6（1） Ti ₆ Se ₈的单晶。CsSc ₅的晶体结构通过单晶X射线衍射法测定Te ₈和Cs _0.6（1） Ti ₆ Se ₈。化合物CsSc ₅ Te ₈在单斜空间群中结晶$C_{\mathrm{2个}H}^3$-C 2 / m，其晶格参数a  = 21.3376（15）Å，b  = 4.1434（3）Å，c  = 10.2853（7）Å，且β  = 103.925（2）°具有两个公式单元（Z  = 2 ）。CsSc ₅ Te ₈的不对称单元包含八个晶体学上独立的原子位点：Cs1（位点对称性：2 / m），Sc1（m），Sc2（m），Sc3（2 / m），Te1（m），Te2（m），Te3（m）和Te4（m）。CsSc ₅ Te ₈的结构 由三维阴离子框架构筑而成 $\begin{array}{c}3\\ \infty \end{array}{[{\text{SC}}_5{\text{特}}_8]}^{\mathrm{1个}-}$其中Sc原子与六个Te原子八面体配位，形成大约沿b轴的一维隧道，其中存在Cs ⁺阳离子。 在六角形空间群中，化合物Cs _0.6（1） Ti ₆ Se ₈结晶为Z = 1的Nb ₃ Te ₄结构类型。$C_{6H}^{\mathrm{2个}}$-P 6 ₃ / m的像元尺寸为a  =  b  = 9.9520（1）Å，c  = 3.5710（1）Å。Cs _0.6（1） Ti ₆ Se ₈结构的不对称单元由四个晶体学独立的位点和原子Cs1组成（位点对称：$\stackrel{〜}{6}$..），Ti1（m ..），Se1（m ..）和Se2（$\stackrel{〜}{6}$..）。Ti原子通过与六个Se原子配位而形成扭曲的八面体单元。这些扭曲的TiSe ₆八面体与相邻的TiSe ₆单元共享边和角，以形成三维阴离子网络，该三维阴离子网络生成大致沿c方向的一维隧道。光吸收测量表明，CsSc ₅ Te ₈是在室温下具有1.2（1）eV的直接带隙的半导体，这与DFT研究一致。