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![[Figure 1]](rw5055fig1mag.jpg)
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Figure 1
General procedure in crystal structure determination. Diffraction peak position data can be collected with either angles 2θ, ω, χ and φ, or angle mappings for bulk materials or a single-crystalline epitaxial film, or even 2θ alone for polycrystalline films. The indexing procedure is then started to obtain the possible lattice type and its parameters, as shown in the left half of the figure; alternatively, diffraction data can also be collected using two-dimensional reciprocal space mapping and three-dimensional RSVs with Miller indices H, K and L as coordinates. At least three shortest independent vectors should be obtained, and these serve as basis vectors, as shown in the right half of the figure. In the next step, the Niggli cell is reduced and the Bravais lattice type with lattice parameters is finally worked out. A complete set of diffraction data for structure determination can subsequently be collected and the crystal structure solved. For the iteration methods of TREOR, ITO and DICVOL, refer to Pecharsky & Zavalij (2003  , p. 399). |
![[Figure 1]](rw5055fig1.jpg)
 | JOURNAL OF APPLIED CRYSTALLOGRAPHY |
ISSN: 1600-5767
