Dear everyone,

I am working on alumina based amorphous materials containing ZrO2. I am interested in finding the bond length between Zr and O atoms and coordination number (N). Zr K edge spectra were collected at room temperature at 300K along with Zr foil as reference. Extracted So2 from reference (Zr foil) spectra was used to find N in the amorphous material. Local environment around Zr was modelled with harmonic and quasi harmonic models using a third cumulant of the distributions. Theoretical spectra fit well using quasi-harmonic models with large bond length (2.21 A) while harmonic models without third cumulants do not fit the spectra properly and calculating higher N value with 2.16 A as Zr-O bond length.

I will be thankful if you kindly let me know what else we can do to improve the fitting and get some meaningful outcome. Any relevant journal articles are also helpful.

I have attached the Artemis files.

Thanking you