Electron density and atomic displacements in KTaO3.
The atomic interactions and anharmonicity of atomic displacements in the virtual ferroelectric KTaO3, potassium tantalate, have been studied using accurate single-crystal X-ray diffraction at room temperature. The multipole analysis of electron density and Gram-Charlier series description of anharmonic atomic displacements allowed us to perform a quantitative analysis of the chemical bonding and atomic motion in this crystal. Closed-shell interactions between Ta-O and K-O pairs of atoms were found, while no interaction was observed for the Ta-K and O-O atomic pairs. The character of the anharmonic atomic displacements is discussed and compared with those in SrTiO3.
Zhurova
E A
EA
Chemistry Department, University of Toledo, OH 43606, USA.
Ivanov
Y
Y
Zavodnik
V
V
Tsirelson
V
V
D018360:Crystallography, X-Ray; D004583:Electrons; D010087:Oxides / Q000737:chemistry*; D011188:Potassium / Q000737:chemistry*; D013635:Tantalum / Q000737:chemistry*
D010087:Oxides; C516825:potassium tantalate oxide; D013635:Tantalum; D011188:Potassium