Dataset of "Soft X-ray Emission Spectroscopy of Phosphorus Compounds for Energy Conversion and Storage"

Phosphorus (P) is an ubiquitous component of materials for energy conversion and storage.Despite the effectiveness of soft X-ray emission spectroscopy (XES) to characterize these complex materials, XES studies of P-containing compounds are still largely missing. In this investigation, the electronic structure and XES signatures from the P L2,3-edge are probed for nine solid-state P-containing compounds characterized by various oxidation states and chemical environments: GaP(3-), InP(3-), red-P(0), H3P(3+)O3, Na2H2P2(4+)O6, H3P(5+)O4, KH2P(5+)O4, Na2HP(5+)O4, and InP(5+)O4. The XES spectrum of each material exhibits distinct spectral fingerprints, which enable the speciation of complex P-containing samples. Density-functional theory calculations shed light on the electronic structure of these materials and particularly on the effect of phosphorous-oxygen hybridization in the electronic structure of more complex compositions.