Determination of the crystallographic and electronic structure of U2Fe3Si5 compound

The crystallographic structure of ternary U2Fe3Si5 compound described by C2/c space group was determined on the basis of X-ray powder diffraction data. The lattice parameters a = 10.8483(3) Å, b = 11.4802(4) Å, c = 5.5178(2) Å and β = 119.428(1)) and the atomic coordinates were refined by Rietveld method with the reliability factors Rp = 7.3%, Rwp = 9.4%. Optimization of the proposed atomic model was performed on the basis of Density Functional Theory (DFT) calculations. Close crystallographic relationship exists between the structures of monoclinic U2Fe3Si5 compound and the orthorhombic U2Co3Si5 phase; the atomic model of the U2Fe3Si5 compound can be deduced theoretically as a subgroup C2/c of the group Ibam describing the structure of the U2Co3Si5 silicide.

Graphical abstractThe crystallographic structure of U2Fe3Si5 compound described by C2/c space group was determined on the basis of X-ray powder diffraction data and optimized by Density Functional Theory calculations.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Crystallographic structure determination of ternary U2Fe3Si5 compound. ► Optimization of that by Density Functional Theory calculations. ► Ibam to C2/c Space group transition via group–subgroup relations. ► Stability of the structure due to the hybridization between f-electrons of U and d-electrons of Fe atoms.