Data sets for "Mapping the structural trends in zinc aluminosilicate glasses"

Data sets used to prepare Figures 2-24 and S1-S8 in the Journal of Chemical Physics article entitled "Mapping the structural trends in zinc aluminosilicate glasses." The data sets refer to the measured and modelled structure of zinc aluminosilicate glasses over a wide range of material compositions. The experimental work employed neutron diffraction, high energy x-ray diffraction and 27Al magic angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy. The results show that the coordination environment of zinc is not invariant as previously supposed but changes in a systematic way with the aluminosilicate glass composition. Zinc is an important additive in many commercial and bioactive glasses.

本数据集用于支撑发表于《化学物理学报》（*Journal of Chemical Physics*）、题为《锌铝硅酸盐玻璃的结构变化趋势制图》的研究论文中的图2-24及补充图S1-S8的制作。数据集涵盖了宽泛组分区间内锌铝硅酸盐玻璃的实测与模拟结构数据。实验部分采用了中子衍射（neutron diffraction）、高能X射线衍射（high energy X-ray diffraction）以及27Al魔角旋转（magic angle spinning, MAS）核磁共振（nuclear magnetic resonance, NMR）光谱技术。研究结果显示，锌的配位环境并非如此前学界所假设的那样保持恒定，而是会随着铝硅酸盐玻璃的组分发生系统性变化。锌是诸多商用及生物活性玻璃中的重要添加剂。