文章没有拟合晶格参数具体数值只有实验值
Simulation of the diffraction pattern based on the quantum-chemistry optimized structure shows a good agreement with the experimental data (cell parameters were slightly adjusted to match experimental data:0.319 nm*1.053 nm). The interlayer distance derived from XRD is 0.319 nm, which is slightly smaller than that observed for the monomer (0.34 nm [21]).
我计算的晶格参数为10.7286*10.7286*3.42610 A，层间距为3.426 A作者Author: Childhood 时间: 2021-10-22 18:20
文章原数据很可能有问题，建议联系作者要源文件。如果是Cu Kalpha下的XRD，波长是1.5406 A。根据波长以及上面标注的衍射峰反推晶胞参数应为Tetragonal(5.577, 1.641)。即使我们认为衍射峰从(002), (202)错误地标成了(001), (101), 晶胞参数也为Tetragonal(11.15, 3.282)，和原文献有较大出入。
回到你的模拟谱图中，c的较大变化使得(002)峰大幅前移，造成你的谱图对应不上。