 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 1]](ps5049fig1mag.jpg)
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Figure 1
Cobaltate lattice models used to fit the PDF data for the CoPi (Du et al., 2012  ). Structure (1) is a 13 Co atom containing lattice fragment from the LiCoOO structure. The labelled arrows (c, g) indicate selected Co—O atom pair distances involving terminal O atoms (c′, g′) that required refinement to fit experimental PDF data. Structures (2) and (3) are examples of refined models having distortions in the coordination geometry for the terminal O atom and including defect sites, respectively, that provided improved fits to PDF data (Du et al., 2012). Structure (1) is also shown in an edge-on view, illustrating the surface location of Pi found to be disordered by PDF (Du et al., 2012), and resolved by NMR measurements to be disordered, but located above and below the lattice surface plane (Harley et al., 2012). |
![[Figure 1]](ps5049fig1.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
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