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以新化合物Ba3 BPO7为例 ,介绍了利用X射线粉末衍射技术测定未知晶体结构的方法 .首先采用分峰的方法将粉末衍射数据还原为类似单晶的数据 ,然后利用单晶结构分析的方法确定该化合物中钡、磷和硼原子的位置 ,同时结合振动光谱分析提供的硼和磷的配位多面体结构信息 ,确定了氧原子的位置 ,最后利用Rietveld方法进行了结构精修 .
Taking Ba3 BPO7 as an example, the method for determining unknown crystal structure by X-ray powder diffraction was introduced.Firstly, the powder diffraction data were reduced to the single crystal data by using the peak-splitting method, and then the single crystal structure analysis method was used to determine The positions of barium, phosphorus and boron atoms in this compound were also analyzed. The coordination polyhedral structure information of boron and phosphorus was provided by vibrational spectroscopy to determine the position of oxygen atoms. Finally, the structure was refined by Rietveld method.