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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Crystal structure and spin-trimer magnetism of Rb-2.3(H2O)(0.8)Mn-3[B4P6O24(O,OH)(2)]
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Crystal structure and spin-trimer magnetism of Rb-2.3(H2O)(0.8)Mn-3[B4P6O24(O,OH)(2)]

机译：RB-2.3（H2O）（0.8）Mn-3（0.8）Mn-3 [B4P6O24（O，OH）（2）]的晶体结构和旋转三聚磁性。

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摘要

The novel borophosphate Rb-2.3(H2O)(0.8)Mn-3[B4P6O24(O,OH)(2)] was prepared under hydrothermal conditions at 553 K. Its crystal structure was determined using single-crystal X-ray diffraction data obtained from a non-merohedral twin and refined against F-2 to R = 0.057. The compound crystallizes in the orthorhombic space group Pbcn, with unit-cell parameters a = 20.076(2) angstrom, b = 9.151(1) angstrom, c = 12.257(1) angstrom, V = 2251.8(2) angstrom(3), and Z = 4. The title compound is the first example of a borophosphate with manganese ions adopting both octahedral and tetrahedral coordinations. Its unique crystal structure is formed by boro-phosphate slabs and chains of Mn2+-centered polyhedra sharing edges and vertices. These 2D and 1D fragments interconnect into a framework with open channels that accommodate Rb+ cations and water molecules. Topological relationships between borophosphates built from three-membered rings of two borate and one phosphate tetrahedra sharing oxygen vertices, amended by additional PO4 and HPO4 tetrahedra, are discussed. The temperature dependence of the magnetic susceptibility of Rb-2.3(H2O)(0.8)Mn-3[B4P6O24(O,OH)(2)] reveals predominant antiferromagnetic exchange interactions and the high-temperature effective magnetic moment corresponding to the high-spin S = 5/2 state of Mn2+ ions. At 12.5 K, a magnetic transition is evidenced by ac-susceptibility and specific heat measurements. A spin-trimer model with the leading exchange interaction J similar to 3.2 K is derived from density-functional band-structure calculations and accounts for all experimental observations.
机译：在553k的水热条件下制备新型硼磷酸RB-2.3（H 2 O）（0.8）Mn-3 [B4P6024（O，OH）]。通过获得的单晶X射线衍射数据测定其晶体结构从非梅洛米对双胞胎，并将F-2精制至r = 0.057。该化合物在正交间空间组PBCN中结晶，单细胞参数A = 20.076（2）埃，B = 9.151（1）埃，C = 12.257（1）埃，V = 2251.8（2）埃（3），和Z = 4.标题化合物是具有八面体和四面体协调的锰离子的硼磷酸的第一实例。其独特的晶体结构由硼磷酸盐板和MN2 + - 中心的多面体的链组成，共用边缘和顶点。这些2D和1D片段互连到具有容纳RB +阳离子和水分子的开放通道的框架中。讨论了由两个硼酸盐的三元环和一个磷酸盐四面体共享氧气顶旋的拓扑磷酸盐之间的拓扑关系，由额外的PO4和HPO4四腹部修正。 RB-2.3（H 2 O）（0.8）MN-3 [B4P6O24（O，OH）（2）]磁化率的温度依赖性揭示了主要的反铁磁交换相互作用和对应于高旋转的高温有效磁矩S = 5/2 Mn2 +离子的状态。在12.5 k下，通过交流敏感性和特定的热测量来证明磁性转变。具有前导交换相互作用J的旋转三聚体模型类似于3.2 k的源自密度 - 功能带结构计算和所有实验观察的账户。

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