 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 4]](dq5055fig4mag.jpg)
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Figure 4
The creation of the models for diffuse scattering calculation. The average structure is expanded to a supercell (left, the SO4 is left out for clearer visualization) where the light and dark polyhedra represent the + and − vanadyl bonding patterns, respectively. Planar defects are introduced into the structure by inverting the bonding pattern of all the VO6 octahedra in the ac-plane, as shown by the black box. Each layer of octahedra (stacked along the b-axis) is assigned a pseudo-spin as indicated by the 1/−1 at the bottom, depending on their orientation relative to the ideal, therefore a complete ac-plane can be represented by one spin variable. The whole defect configuration can then be visualized as shown on the right, with gray and red circles representing regular and defect layers, respectively. |
![[Figure 4]](dq5055fig4.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
