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Ba4FeAgS6: a new antiferromagnetic and semiconducting quaternary sulfide
Dalton Transactions ( IF 3.5 ) Pub Date : 2022-11-17 , DOI: 10.1039/d2dt03209k Gopabandhu Panigrahi 1 , Sweta Yadav 1 , Subhendu Jana 1 , K V Ramanujachary 2 , Manish K Niranjan 3 , Jai Prakash 1
Dalton Transactions ( IF 3.5 ) Pub Date : 2022-11-17 , DOI: 10.1039/d2dt03209k Gopabandhu Panigrahi 1 , Sweta Yadav 1 , Subhendu Jana 1 , K V Ramanujachary 2 , Manish K Niranjan 3 , Jai Prakash 1
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The single crystals of a quaternary sulfide, Ba4FeAgS6, have been synthesized by reacting elements at 873 K inside a sealed fused silica tube. The title phase is the first ordered quaternary compound of the Ba–Ag–Fe–S system. The crystal structure of Ba4FeAgS6 is characterized by a single-crystal X-ray diffraction study at 298(2) K. It crystallizes in the space group C52h – P21/n of the monoclinic crystal system with unit cell dimensions of a = 8.6367(5) Å, b = 12.0291(7) Å, c = 13.2510(7) Å, and β = 109.015(2)°. This compound is stoichiometric, and its structure contains twelve unique crystallographic sites: four Ba, one Fe, one Ag, and six S sites. All atoms of the structure occupy the general positions. The Ba4FeAgS6 structure consists of one-dimensional chains of 1∞[FeAgS6]8− that are extended in the [100] direction. The negative charges on these chains are counterbalanced by the filling of Ba2+ cations in between the 1∞[FeAgS6]8− chains. The Fe atoms are bonded to four S atoms that form a distorted tetrahedral geometry around the central Fe atom. Each Ag atom in this structure is coordinated with four S atoms in a distorted tetrahedral fashion. These FeS4 and AgS4 motifs are the main building blocks of the Ba4FeAgS6 structure. The corner-sharing of FeS4 and AgS4 tetrahedra creates one-dimensional chains of 1∞[FeAgS6]8−. This structure does not contain any homoatomic or metallic bonds and can be charge-balanced as (Ba2+)4(Fe3+)1(Ag1+)1(S2−)6. The optical absorption study performed on a polycrystalline Ba4FeAgS6 sample reveals a direct bandgap of 1.2(1) eV. The magnetic studies reveal the antiferromagnetic behavior of Ba4FeAgS6 below 50 K. The thermal conductivity and theoretical electronic structure of Ba4FeAgS6 are also studied in detail.
中文翻译：
Ba4FeAgS6：一种新型反铁磁半导体季硫化物
季硫化物 Ba 4 FeAgS 6的单晶已通过在密封熔融石英管内在 873 K 下反应元素合成。标题相是 Ba-Ag-Fe-S 系统的第一个有序的四元化合物。Ba 4 FeAgS 6的晶体结构通过 298(2) K 处的单晶 X 射线衍射研究表征。它在具有晶胞的单斜晶系的空间群C 5 2h – P 2 1 / n中结晶a = 8.6367 (5) Å, b = 12.0291(7) Å, c = 13.2510(7) Å, 和β的尺寸= 109.015(2)°。这种化合物是化学计量的，其结构包含十二个独特的结晶位点：四个 Ba、一个 Fe、一个 Ag 和六个 S 位点。结构的所有原子占据一般位置。Ba 4 FeAgS 6结构由在[100]方向延伸的1 ∞ [FeAgS 6 ] 8−的一维链组成。这些链上的负电荷被1 ∞ [FeAgS 6 ] 8−之间填充的 Ba 2+阳离子所抵消链条。Fe 原子与四个 S 原子结合，在中心 Fe 原子周围形成扭曲的四面体几何形状。该结构中的每个 Ag 原子以扭曲的四面体方式与四个 S 原子配位。这些 FeS 4和 AgS 4基序是 Ba 4 FeAgS 6结构的主要组成部分。FeS 4和AgS 4四面体的角共享产生1 ∞ [FeAgS 6 ] 8−的一维链。该结构不包含任何同原子键或金属键，并且可以电荷平衡为 (Ba 2+ ) 4 (Fe 3+ ) 1(Ag 1+ ) 1 (S 2- ) 6。对多晶 Ba 4 FeAgS 6样品进行的光吸收研究揭示了 1.2(1) eV 的直接带隙。磁性研究揭示了 Ba 4 FeAgS 6在 50 K 以下的反铁磁行为。还详细研究了 Ba 4 FeAgS 6的热导率和理论电子结构。
更新日期：2022-11-17
中文翻译：
Ba4FeAgS6：一种新型反铁磁半导体季硫化物
季硫化物 Ba 4 FeAgS 6的单晶已通过在密封熔融石英管内在 873 K 下反应元素合成。标题相是 Ba-Ag-Fe-S 系统的第一个有序的四元化合物。Ba 4 FeAgS 6的晶体结构通过 298(2) K 处的单晶 X 射线衍射研究表征。它在具有晶胞的单斜晶系的空间群C 5 2h – P 2 1 / n中结晶a = 8.6367 (5) Å, b = 12.0291(7) Å, c = 13.2510(7) Å, 和β的尺寸= 109.015(2)°。这种化合物是化学计量的，其结构包含十二个独特的结晶位点：四个 Ba、一个 Fe、一个 Ag 和六个 S 位点。结构的所有原子占据一般位置。Ba 4 FeAgS 6结构由在[100]方向延伸的1 ∞ [FeAgS 6 ] 8−的一维链组成。这些链上的负电荷被1 ∞ [FeAgS 6 ] 8−之间填充的 Ba 2+阳离子所抵消链条。Fe 原子与四个 S 原子结合，在中心 Fe 原子周围形成扭曲的四面体几何形状。该结构中的每个 Ag 原子以扭曲的四面体方式与四个 S 原子配位。这些 FeS 4和 AgS 4基序是 Ba 4 FeAgS 6结构的主要组成部分。FeS 4和AgS 4四面体的角共享产生1 ∞ [FeAgS 6 ] 8−的一维链。该结构不包含任何同原子键或金属键，并且可以电荷平衡为 (Ba 2+ ) 4 (Fe 3+ ) 1(Ag 1+ ) 1 (S 2- ) 6。对多晶 Ba 4 FeAgS 6样品进行的光吸收研究揭示了 1.2(1) eV 的直接带隙。磁性研究揭示了 Ba 4 FeAgS 6在 50 K 以下的反铁磁行为。还详细研究了 Ba 4 FeAgS 6的热导率和理论电子结构。
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