Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction

Crystallographic Information File (CIF) of the magnesium phosphate mineral struvite collected by single-crystal X-Ray diffraction. 

The magnesium phosphate mineral struvite (MgNH4PO4·6H2O) is of interest for the recovery of phosphorus from wastewaters and for use as a fertilizer in agriculture, yet its structure is still debated. The structure of synthetic single crystals of struvite was characterized through refinement of a single-crystal X-ray diffraction pattern acquired at 100 K. The crystal structure was processed into a crystallographic information file (CIF), which is an internationally used data format used by crystallographers, mineralogists and chemists, containing all relevant information about the structure of a specific crystalline phase (Hall et al.: International Tables for Crystallography (2006). Vol. G, ch. 2.2, pp. 20-36). Detailed description and experimental outline of the structural determination is found in Volkmann et al. (2024), DOI: https://doi.org/10.31223/X5KQ4F

本数据集为通过单晶X射线衍射采集得到的磷酸镁矿物鸟粪石（struvite）的晶体学信息文件（Crystallographic Information File, CIF）。

鸟粪石（化学式为MgNH₄PO₄·6H₂O）作为一种磷酸镁矿物，可用于从废水中回收磷，同时可作为农业肥料使用，但其晶体结构至今仍存在争议。本研究通过对100开尔文下采集的单晶X射线衍射图谱进行结构精修，解析了合成鸟粪石单晶的晶体结构。该晶体结构被整理为晶体学信息文件（CIF）——这是晶体学家、矿物学家与化学家广泛使用的国际通用数据格式，可存储特定晶相结构的全部相关信息（Hall等：《国际晶体学表格（2006）》，第G卷，第2.2章，第20-36页）。

有关该结构解析的详细描述与实验方案，请参见Volkmann等（2024）的研究成果，DOI链接：https://doi.org/10.31223/X5KQ4F