X-ray diffraction study of bond character of rutile-type SiO2, GeO2 and SnO2
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T. Yamanaka
The charge density and bond character of the rutile-type structures of SiO2, GeO2 and SnO2 were studied by X-ray diffraction using monopole refinement. The refinement of the charge density was performed by least-squares refinement including the Κ-parameter and the electron population in the X-ray atomic scattering parameters. The oxygen′s Κ-parameters of three oxides are 0.91 (SiO2), 1.06 (GeO2), 1.14 (SnO2). The oxygen valence electron of each sample is 1.06(8)e for SiO2, 1.10(16)e for GeO2 and 1.13(15)e for SnO2. These values indicate that the electron distributions are more localized with an increase in the cation atomic number. The difference Fourier map of each sample shows the deformation density of the valence electrons of cations. The overlapping electron orbitals cause the deformation of MO6 octahedra of rutile-type structures. The ratio between O-O shared and unshared edge and the ratio between the apical and equatorial M-O interatomic distances decrease with the cation ionicity and the repulsive force between the two cations in adjacent octahedra.
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Articles in the same Issue
- Determination of conduction paths of semiconducting electrons by bond-valence calculations
- On reliability of Rwp in structure modelling
- Self-intersecting three-periodic minimal surfaces forming two-periodic (flat) labyrinths
- Cd3B7O13(OH) a new synthetic hydroxy boracite
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- MgAl2O4 synthetic spinel: cation and vacancy distribution as a function of temperature, from in situ neutron powder diffraction
- Structure and spectroscopic properties of hydrogencarbonate containing alumosilicate sodalite and cancrinite
- The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
- X-ray diffraction study of bond character of rutile-type SiO2, GeO2 and SnO2
- Metallradien und Ionenradien
- Crystal structures of [N(C4H9)4][NbCl4OAlCl3] and [N(C3H7)4][NbCl6]
