Are scandium sulfate complexes an effective means of scandium mobilization?

Data for the manuscript titled "Are scandium sulfate complexes an effective means of scandium mobilization?” by Zhang, Xue-Ni; Williams-Jones, Anthony.E.; Yuan, Shun-Da; Wang, Jiaxin (2024). Table 1 shows the conditions for the AIMD simulation of the geometry of Sc-sulfate complexes at 175 - 250 oC and vapor-saturated water pressure. Table 2 shows the conditions for and results of experiments investigating the speciation of Sc in sulfate-bearing aqueous solutions. Table 3 shows bond lengths and configurations predicted by AIMD simulations for Sc-SO4 complexes. Table 4 shows the formation constants (log β) at temperatures from 175 to 250 oC for the scandium species identified in this study. Table 5 shows the Ryzhenko–Bryzgalin (MRB) model parameters for Sc(SO4)2-. Table 6 shows the equilibrium constants (log k) and their associated uncertainty (2σ) for the Sc2O3 dissolution reaction. Table 7 show the published formation constants for Sc3+sulfate complexes at ambient temperature. Supplementary files show the X-Ray diffractogram (XRD) for Sc2O3 after completion of experiments.本数据集源自2024年张雪妮、安东尼·E·威廉姆斯-琼斯、袁顺达、王佳欣撰写的题为《硫酸钪配合物是否为有效钪迁移活化手段？》的研究手稿。其中： 表1列出了175~250 ℃、水汽饱和水压条件下，硫酸钪配合物几何结构的从头算分子动力学（Ab Initio Molecular Dynamics, AIMD）模拟参数设置； 表2展示了含硫酸根水溶液中钪物种形态分析实验的参数设置与实验结果； 表3列出了从头算分子动力学模拟预测的Sc-SO₄配合物的键长与空间构型； 表4给出了本研究鉴定出的各钪物种在175~250 ℃温度区间内的形成常数（log β）； 表5展示了Sc(SO₄)₂⁻的里任科-布里兹加林（Ryzhenko–Bryzgalin, MRB）模型参数； 表6列出了Sc₂O₃溶解反应的平衡常数（log k）及其对应的不确定度（2σ，即两倍标准偏差）； 表7汇总了已发表的常温下三价钪（Sc³+）硫酸根配合物的形成常数； 补充材料包含实验结束后Sc₂O₃的X射线衍射（X-Ray Diffractogram, XRD）谱图。