Single-Crystal X-Ray Diffraction Study of Na[OCN] at 170 K and its Vibrational Spectra
Single-Crystal X-Ray Diffraction Study of Na[OCN] at 170 K and its Vibrational Spectra
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Na[OCN]170 K 的单晶 X 射线衍射及其振动光谱研究
DOI：
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发表时间：
2010
期刊：
影响因子：
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通讯作者：
F. Disalvo
中科院分区：
文献类型：
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作者：
O. Reckeweg;A. Schulz;Brian M. Leonard;F. Disalvo
测定了Na[OCN]的晶胞参数为a=356.79(10)和c=1512.3(5)Pm(六方晶系)。根据唯一可以实现收敛精化的模型，Na[OCN]在空间群R‘3m(编号166，Z=3)中以统计无序的[OCN]β阴离子同向结晶为−-NaN_3。对于三原子阴离子的O和N端原子，位置坐标和位移参数无法分离。振动光谱显示了具有费米共振的[OCN]−部分在2δ和ν系统振动之间的典型频率，并计算了其未受干扰的频率。170K下Na[OCN]的图形抽象单晶X射线衍射及其振动光谱研究
The unit cell of Na[OCN] has been determined on single crystals at 170 K to have rhombohedral symmetry with the lattice parameters a = 356.79(10) and c = 1512.3(5) pm (hexagonal setting). According to the only model for which a converging refinement could be achieved, Na[OCN] crystallizes isopointal to β -NaN3 in the space group R¯3m (no. 166, Z = 3) with a statistically disordered [OCN]− anion. The positional coordinates and displacement parameters could not be separated for the O and N end atoms of the triatomic anion. The vibrational spectra show the frequencies typical for an [OCN]− moiety with Fermi resonance between the 2δ and the νsym vibrations for which the undisturbed frequencies were calculated. Graphical Abstract Single-Crystal X-Ray Diffraction Study of Na[OCN] at 170 K and its Vibrational Spectra