Rietveld refinement of the crystal structures of hexagonal Y6Cr4+xAl43−x (x=2.57) and tetragonal YCr4−xAl8+x (x=1.22)

Abstract

Y6Cr4+xAl43−x (x = 2.57); space group P63/mcm, a = 10.8601(1) Å, c = 17.6783(3) Å, V= 1805.7(1) Å3, Z=2; isostructural to Yb6Cr4+xAl43−x, (x=1.76) with two aluminium sites partially occupied by chromium (44% and 27% Cr). YCr4−xAl8+x (x=1.22); space group I4/mmm, a = 9.0299(2) Å, c = 5.1208(2) Å, V=417.55(3) Å3, Z=2, disordered variant of CeMn4Al8 with one chromium site (8f) partially occupied by aluminium (33% Al); X-ray powder diffraction data were collected on a well-crystallized multiphase sample containing 43 wt.% of Y6Cr4+xAl43−x, 27 wt.% of Y2Cr8−xAl16+x, 16 wt.% of Al, 13 wt.% of YAl3, and traces of Y2O3. Structure refinement converged at Rwp = 2.0% and RB = 3.5, 3.6% resp. for a total of 78 parameters and 1190 reflections.