Frøen Emil H, Adler Peter, Valldor Martin
Centre for Materials Science and Nanotechnology (SMN), Department of Chemistry, University of Oslo, Sem Sælands vei 26, NO-0371 Oslo, Norway.
Max-Planck-Institute for Chemical Physics of Solids, Nöthnitzer Straße 40, DE-01187 Dresden, Germany.
Inorg Chem. 2023 Aug 7;62(31):12548-12556. doi: 10.1021/acs.inorgchem.3c01775. Epub 2023 Jul 24.
A new quaternary sulfide telluride, BaFeTeS, was synthesized by a solid-state reaction, and its crystal structure is novel. X-ray diffraction data on powder and single crystals reveal an orthorhombic lattice with = 9.7543(3) Å, = 18.2766(6) Å, and = 12.0549(4) Å, and the noncentrosymmetric space group 2 (No. 36). The properties of the compound were studied by magnetic susceptibility investigations, specific heat measurements, Mössbauer spectroscopy, and density functional theory calculations. Assuming Ba and, as verified by the Mössbauer spectra, Fe, the charge balance requires the presence of a polytelluride, suggested to be a straight-chain [Te] polyanion. Further, the crystal structure contains [FeS] dimers of two vertex-sharing tetrahedra, with a nearly linear Fe-S-Fe atom arrangement. The dimer exhibits antiferromagnetic coupling, with a coupling constant = -10.5 meV ( = -2) and = 5/2, resulting in a spin singlet ground state. The interdimer magnetic interaction is so weak that the magnetic dimers can be treated as individuals.
通过固态反应合成了一种新型的四元硫族碲化物BaFeTeS，其晶体结构新颖。粉末和单晶的X射线衍射数据显示其为正交晶格，a = 9.7543(3) Å，b = 18.2766(6) Å，c = 12.0549(4) Å，且属于非中心对称空间群P2（编号36）。通过磁化率研究、比热测量、穆斯堡尔谱和密度泛函理论计算对该化合物的性质进行了研究。假设存在钡，并且如穆斯堡尔谱所证实的那样存在铁，电荷平衡要求存在一种聚碲化物，推测为直链[Te]多阴离子。此外，晶体结构包含由两个顶点共享四面体组成的[FeS]二聚体，铁 - 硫 - 铁原子排列近乎线性。该二聚体表现出反铁磁耦合，耦合常数J = -10.5 meV（S = 2）且S = 5/2，导致基态为自旋单重态。二聚体间的磁相互作用非常弱，以至于磁性二聚体可视为独立个体。
