5d and 4f electron configuration of CeB6 at 340 and 535 K.

X-ray atomic orbital (XAO) analysis revealed that at both temperatures the electrons are transferred from B 2p(x)(= p(y)) to Ce 5d and 4f orbitals. At 340 K 5d(j = 5/2)Gamma(8) orbitals are occupied partially, but 4f(j = 5/2)Gamma(8) orbitals are more populated than 4f(j = 5/2)Gamma(7) orbitals, in contrast to our observation at 430 K [Makita et al. (2007).

X-ray atomic orbital analysis. I. Quantum-mechanical and crystallographic framework of the method.

The scattering unit of X-ray crystal structure analysis is changed from atoms to the subshell electrons by X-ray atomic orbital analysis (XAO). All the atoms in the unit cell are divided into groups of subshell electrons in the XAO analysis. Each subshell is treated as an independent pseudo-atom, which enables the atomic orbitals (AO's) and the electron population of each AO expressed as a linear combination of s/p/d/f orbitals in each subshell to be determined.

Redetermination of the distorted perovskite Nd(0.53)Sr(0.47)MnO(3).

Neodymium strontium manganese oxide with ideal composition Nd(0.5)Sr(0.5)MnO(3) was reported to have two different structure models.

Redetermination of the perovskite-type compound YRh(3)B revealing a Rh deficiency.

In contrast with previous structural studies of ytterbium trirhodium boride, YbRh(3)B, that suggest a boron deficiency, the current redetermination of the crystal structure of YbRh(3)B revealed instead a rhodium deficiency with a refined composition of YbRh(2.67 (2))B. In the ABX(3) perovskite-type structure, Yb, B and Rh are located on the A, B and X positions, respectively, with site symmetries of mm for the A and B sites, and 4/mm.

Inversion of 4f-states in CeB6 thermally excited at 430 K.

The 4f states of Ce in a typical Kondo crystal, CeB(6), are split into an excited state Gamma(7) and the ground state Gamma(8), with an excitation energy at 560 K. The electron-density distribution of the thermally excited state was measured at 430 K using a four-circle diffractometer equipped with a small furnace. In contrast to the previous results at lower temperature, electrons are transferred from B(6) to Ce at 430 K.