Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes

This database contains phosphorus and sulfur K-edge X-ray absorption near-edge structure (XANES) of delithiated Lithium-Phosphorus-Sulfur compounds. The structures were generated by a computational delithiation procedure of β-Li3PS4 with density functional theory calculations, where we systematically enumerated distinct lithium/vacancy orderings in the super cells with the general composition Li12-xP4S16 (i.e., four Li3PS4 formula units and x from 0 to 12). The database contains a total of 2227 P K-edge and 8885 S K-edge XANES spectra of symmetrically inequivalent absorbing P and S sites. The XANES spectra were calculated using the excited electron and core hole method as implemented in The Vienna Ab initio Simulation Package (VASP) 6.2.1. Details of the structure generation procedure as well as the VASP simulations can be found in the associated manuscript (see reference below).

本数据库收录了脱锂态磷硫化合物的磷K边与硫K边X射线吸收近边结构（X-ray absorption near-edge structure, XANES）谱图。相关谱图通过对β-Li3PS4开展密度泛函理论（density functional theory）计算辅助的脱锂流程生成：我们在通式为Li12-xP4S16的超胞（对应4个Li3PS4结构单元，x取值范围为0至12）中，系统枚举了各异的锂原子与空位有序排布方式。本数据库总计包含2227条对应对称不等价吸收磷位点的P K边XANES谱图，以及8885条对应对称不等价吸收硫位点的S K边XANES谱图。上述XANES谱图采用维也纳从头算模拟包（The Vienna Ab initio Simulation Package, VASP）6.2.1版本中实现的激发电子-芯空穴方法计算得到。关于结构生成流程与VASP模拟的详细细节，可参阅相关研究手稿（详见下文参考文献）。