Electron density distribution and chemical bonding of Ln2O3 (Ln = Y, Tm, Yb) from powder X-ray diffraction data by the maximum-entropy method

摘要: Abstract The electron density distribution maps and the effective charges on Ln atoms of 2 O 3 (Ln = Y, Tm, Yb), which have a C -type rare-earth sesquioxide structure, been determined by combination pattern decomposition X-ray powder diffraction data maximum-entropy method (MEM). majority 4 f -electrons, belong to Tm Yb atoms, is localized in compounds this may be due strong screening outer 5 s p electrons. overlapping clouds 0 decreased with increasing bond length. results indicated that there was definite difference chemical bonding between d -atoms (Y) (Tm,Yb). mean 8 b - 24 -site metal ions were +2.83, +2.13 +2.03 for Yb, respectively, therefore Y has more ionic character than .