The dynamic charge density of KZnB3O6, which contains edge-sharing BO4 units, has been characterized using laboratory and synchrotron X-ray diffraction techniques. The experimental electron density distribution (EDD) was constructed using the maximum-entropy method (MEM) from single crystal diffraction data obtained at 81 and 298 K. Additionally, MEM-based pattern fitting (MPF) method was employed to refine the synchrotron powder diffraction data obtained at 100 K. Both the room-temperature single crystal diffraction data and the cryogenic synchrotron powder diffraction data reveal an intriguing phenomenon: the edge-shared B2O2 ring exhibits a significant charge density accumulation between the O atoms. Further analysis of high-quality single crystal diffraction data collected at 81 K, with both high resolution and large signal-to-noise ratio, reveals no direct O–O bonding within the B2O2 ring. The experimental EDD of KZnB3O6 obtained aligns with the results obtained from ab-initio calculations. Our work underscores the importance of obtaining high-quality experimental data to accurately determine EDDs.

KZnB 3 O 6包含边缘共享BO 4单元，其动态电荷密度已使用实验室和同步加速器X射线衍射技术进行了表征。使用最大熵法 (MEM) 根据在 81 和 298 K 获得的单晶衍射数据构建实验电子密度分布 (EDD)。此外，采用基于 MEM 的图案拟合 (MPF) 方法来改进同步加速器粉末衍射室温单晶衍射数据和低温同步加速器粉末衍射数据都揭示了一个有趣的现象：共享边缘的B 2 O 2环在O原子之间表现出显着的电荷密度积累。对 81 K 下收集的高质量单晶衍射数据的进一步分析，具有高分辨率和大信噪比，表明 B 2 O 2环内没有直接的 O-O 键合。 KZnB 3 O 6的实验EDD与从头计算获得的结果一致。我们的工作强调了获得高质量实验数据以准确确定 EDD 的重要性。