The First Layer Potassium-Bismuth-Nickel Oxophosphate KBi4Ni2(PO4)(3)O-4: Synthesis, Crystal Structure, and Expected Magnetic Properties

Yamnova N. A.; Aksenov S. M.; Mironov V. S.; Volkov A. S.; Borovikova E. Yu.; Gurbanova O. A.; Dimitrova O. V.; Deyneko D. V.

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The First Layer Potassium-Bismuth-Nickel Oxophosphate KBi4Ni2(PO4)(3)O-4: Synthesis, Crystal Structure, and Expected Magnetic Properties

机译：第一层钾 - 铋 - 氧化磷酸镍KBI4NI2（PO4）（3）O-4：合成，晶体结构和预期磁性

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The new potassium-bismuth-nickel oxophosphate obtained by hydrothermal synthesis in the Bi(OH)(3)-NiCO3-K2CO3-K3PO4 system is studied by X-ray diffraction, IR spectroscopy, and Raman spectroscopy. Parameters of the orthorhombic cell are as follows: a = 13.632(1) angstrom, b = 19.610(2) angstrom, and c = 5.4377(3) angstrom; V = 1452.64(2) angstrom(3); and space group Pnma. The structure is solved and refined to the final discrepancy factor R (1) = 5.76% in the anisotropic approximation of atomic displacements using 3606 reflections with I > 2 sigma(I). The crystal-chemical formula (Z = 4) is KBi4{Ni2O4(PO4)(3)}, where the composition of the layer nickel-phosphate polyanion is enclosed in braces. Theoretical calculations show that all exchange spin interactions between Ni2+ ions are antiferromagnetic and very weak (J < 0.1 cm(-1)) because of the polyatomic character of bridging Ni-O-P-O-Ni and Ni-O-Bi-O-Ni groups. Thus, this compound is expected to be paramagnetic with very weak antiferromagnetic exchange interactions and appreciable energy of zero-field splitting of the spin levels of Ni2+ ions.

机译：通过X射线衍射，红外光谱和拉曼光谱研究通过铋（OH）（3）（3）（3）（3）（3）（3）（3）（3）（3）（3）（3）-NICO3-K2CO3-K3PO4体系中获得的新钾 - 铋 - 氧化磷酸酯。正酞壳的参数如下：A = 13.632（1）埃，B = 19.610（2）埃，C = 5.4377（3）埃; v = 1452.64（2）埃埃（3）;和空间组pnma。使用3606反射与I> 2 Sigma（I）的反射，将该结构求解并精制到最终差异因子R（1）= 5.76％的原子位移近似。晶体化学式（Z = 4）是KBI4 {Ni2O4（PO 4）（3）}，其中层镍磷酸镍聚膜的组成封闭在括号中。理论计算表明，由于桥接Ni-O-P-O-Ni和Ni-O-Bi-O-Ni组的多原子特性，Ni2 +离子之间的所有交换旋转相互作用是反铁磁性和非常弱（J <0.1cm（-1））。因此，预计该化合物将是具有非常弱的反铁磁体交换相互作用和旋转水平的Ni2 +离子的零场分裂的明显能量。

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《Crystallography reports》 |2017年第3期|共9页
作者
Yamnova N. A.; Aksenov S. M.; Mironov V. S.; Volkov A. S.; Borovikova E. Yu.; Gurbanova O. A.; Dimitrova O. V.; Deyneko D. V.;
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Moscow MV Lomonosov State Univ Moscow 119992 Russia;

Russian Acad Sci Shubnikov Inst Crystallog Crystallog &

Photon Fed Sci Res Ctr Moscow 119333 Russia;

Russian Acad Sci Shubnikov Inst Crystallog Crystallog &

Photon Fed Sci Res Ctr Moscow 119333 Russia;

Moscow MV Lomonosov State Univ Moscow 119992 Russia;

Moscow MV Lomonosov State Univ Moscow 119992 Russia;

Moscow MV Lomonosov State Univ Moscow 119992 Russia;

Moscow MV Lomonosov State Univ Moscow 119992 Russia;

Moscow MV Lomonosov State Univ Moscow 119992 Russia;

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The First Layer Potassium-Bismuth-Nickel Oxophosphate KBi4Ni2(PO4)(3)O-4: Synthesis, Crystal Structure, and Expected Magnetic Properties

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