本論文利用高溫固態搭配助熔長晶法，成功合成出新穎結構之過渡金屬硫族化合物。該化合物結構具有非對稱中心，晶系為Orthorhombic Cmc2-¬1，晶格常數a = 9.3412(2) Å，b = 44.6666(10) Å，c = 12.5496(3) Å。結構由SbSe5四角錐和SbSe6八面體以共用邊相連接以及FeSe4四面體二聚體和單體透過扭曲SbSe6相連接，沿[100]方向延伸排列形成兩低維度鏈狀，兩結構單元再交錯排列形成三維結構，而Ba2+陽離子則填充在骨架之孔隙中以維持電荷平衡。結構中FeSe4四面體之間距及鍵結情況與化合物整體呈現之磁性行為有關。
磁性量測方面，由磁化率倒數對溫度作圖擬和Curie-Weiss Law 得到C = 13.193 emu K mol-1，θ =－98.644 K，θ為極負值推測化合物內部自旋交互作用以反鐵磁較為明顯。由變磁場磁化強度圖在14 K以下仍有磁滯現象具淨磁矩，而磁場加到最大 (7 Tesla) 所測得化合物飽和磁化強度值1.193 µB仍遠小於理論磁化強度值13 µB，推測為化合物內部磁矩排列有spin-canting antiferromagnetic情形。能隙由紫外-可見光光譜圖測得為1.54 eV，且在紅外光波段有良好穿透度，加上結構由FeSe4四面體及SbSe6扭曲八面體堆疊排列，為非對稱中心結構且可能具有一定程度之極性，因此後續將進行化合物在紅外光波段之二倍頻轉換訊號強度的量測。

A new metal chalcogenide was synthesized by a solid-state reaction at 850oC. This structure crystallizes in a noncentrosymmetric space group of orthorhombic Cmc21 with cell parameters a = 9.3412(2) Å, b = 44.6666(10) Å, c = 12.5496(3) Å and Z=4. The first building unit Ⅰ in the structure is formed by edge-sharing SbSe5 and SbSe6 polyhedron. The second building unit Ⅱ conatins edge-sharing Fe2Se6 dimer, isolated FeSe4 tetrahedra and distorted SbSe6 polyhedron, which are arranged alternatively to form an one-dimensional chain. Therefore, the building units Ⅰ and Ⅱ compose a three-dimensional framework with Ba2+ cations filled in the tunnels. The temperature dependent susceptibilities and the field dependent susceptibilities of this metal chalcogenide indicate an interesting spin-canting antiferromagnetic interaction beginning at 14K. The band gaps measured by UV-vis-NIR spectura displays the value of ~1.54eV. This new material is transparent in the infrard range, which study of second harmonic generations is undertaken.

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