2023年6月2日 · In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in Chem. Mater., 34, 6702...

2023年6月2日 · The XAS database is based on simulations using the excited electron and core-hole pseudopotential approach implemented in the Vienna Ab initio Simulation Package. Our database contains 2681 S K-edge XAS spectra for 66 crystalline and glassy structure models, making it the largest collection of first-principles computational XAS spectra for ...

When applied to study single crystal samples, XAS can offer special advantages and again provide information complementary to protein crystallography. XAS edge studies provide the means to...

2012年8月24日 · Overall, we report that sulfur K-edge XAS experiments and TDDFT calculations reveal unique electronic properties of the S 2 P(o-CF 3 C 6 H 4) 2 – anion in 5. These results correlate with the special extraction properties associated with HS 2 P( o -CF 3 C 6 H 4 ) 2 , and suggest that ligand K-edge XAS and TDDFT can be used to guide separation ...

2023年1月31日 · In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in Chem. Mater., 34, 6702 (2022). The XAS database is based on simulations using the excited electron and core-hole pseudopotential approach implemented in the Vienna Ab initio ...

SF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six sulfur hexafluoride molecules.

X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber atom. In this work, we develop a database of sulfur K-edge XAS spectra of crystalline and amorphous lithium thiophosphate materials based on the atomic structures reported in ...

SF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three sulfur hexafluoride molecules. S6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All S–F bond lengths are 1.60 Å. F1- is bonded in a single-bond geometry to one S6+ atom.

2023年1月31日 · X-ray absorption spectroscopy (XAS) is a premier technique for materials characterization, providing key information about the local chemical environment of the absorber...

1998年5月5日 · Sulfur K-edge XAS has been shown to exhibit a strong correlation between oxidation state and inflection point energy (IPE) and to have a rich x-ray absorption near-edge structure (XANES) that is related to chemical structure (1 – 4) and can be used to distinguish between thiol and disulfide sulfur.