单斜晶系
结晶学
晶体结构
八面体
化学
Atom(片上系统)
共价键
带隙
Crystal(编程语言)
通量法
单晶
材料科学
光电子学
有机化学
计算机科学
程序设计语言
嵌入式系统
作者
Subhendu Jana,Gopabandhu Panigrahi,Sweta Yadav,Manish K. Niranjan,Jai Prakash
标识
DOI:10.1016/j.solidstatesciences.2022.106891
摘要
We have synthesized single crystals of a new quaternary phosphochalcogenide, Cs2FeP2S6, by the reactive molten flux method at 1023 K using CsCl as a reactive flux. A single-crystal X-ray diffraction study established that the Cs2FeP2S6 phase crystallizes in the monoclinic centrosymmetric P21/c space group having the cell dimensions of a = 6.0290(12) Å, b = 12.691(3) Å, c = 9.5040(19) Å, and β = 126.10(3)°, with a Z value of two. There are one Cs, one Fe, one P, and three S sites in the asymmetric unit of the Cs2FeP2S6 structure. Only Fe(1) atoms occupy special positions in the structure among all the crystallographically independent sites. The Cs2FeP2S6 crystal structure is made up of one-dimensional ∞1[FeP2S6]2− chains that are propagating along the [100] direction. The Cs+ cations of this structure are filled between the ∞1[FeP2S6]2− chains. In the crystal structure of Cs2FeP2S6, each of the P(1) atoms is involved in covalent bonding with another P(1) atom and three S atoms making a tetrahedral unit of P(1)P(1)S3. Two of the P(1)P(1)S3 units are fused to form dimeric [P2S6]4− units with staggered ethane-like geometry. Each Fe atom sits at the center of a distorted octahedron formed by six S atoms. The condensation of the building blocks, the dimeric [P2S6]4− unit and FeS6 octahedron, leads to the formation of ∞1[FeP2S6]2− chains. The optical bandgap study of ground crystals of Cs2FeP2S6 showed a direct bandgap of 2.6(1) eV, which agrees with the yellow color of the crystals. The DFT electronic structure and bonding character analysis of important atom pairs in the Cs2FeP2S6 structure are also studied in detail.
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