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 Li_12-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).

本数据库收录了去锂化锂磷硫化合物磷和硫K边X射线吸收近边结构（XANES）数据。这些结构通过密度泛函理论计算对β-Li₃PS₄进行计算去锂化处理生成，其中，我们系统地列举了超晶格中具有一般组成Li_12-xP₄S₁₆（即四个Li₃PS₄化学单元，其中x从0至12）的不同锂/空位排列。数据库包含2227个P K边和8885个S K边XANES光谱，这些光谱对应于对称不等价的吸收P和S位点。XANES光谱的计算采用了激发电子和核心空穴方法，该方法由维也纳从头算模拟包（VASP）6.2.1实现。结构生成过程以及VASP模拟的详细信息可在相关文献中找到（见下文参考文献）。