Charge density and chemical bonding in rutile, TiO2.
The low-order structure factors of rutile (TiO(2)) have been measured with an accuracy of up to 0.09% by quantitative convergent-beam electron diffraction (QCBED). This error is an order of magnitude smaller than that in conventional Bragg X-ray diffraction and equivalent to the accuracy of the X-ray Pendellösung method. It is sufficient to distinguish atomic, covalent and ionic bonding. By refinement of the combined data of low-order reflections measured by electron diffraction with high-order reflections from X-ray diffraction, accurate charge-density maps are obtained and used to understand the role of the 3d electrons in Ti-O bonding. The results are combined with electron energy-loss spectra (EELS) in a study of the electronic structure.
Jiang
B
B
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504, USA. jiangb@asu.edu
Zuo
J M
JM
Jiang
N
N
O'Keeffe
M
M
Spence
J C H
JC