 Split-site disorder model

A split-site disorder model represents alternative atomic positions explicitly within an average crystal structure. Each alternative has its own coordinate and crystallographic site occupancy. For one atom distributed between exactly two alternatives, with no vacancy, the occupancies sum to1. Correlated alternative arrangements can be collected into disorder groups: atoms within one group occur together, while different groups in the same assembly represent alternatives.^[ref]

For an original scattering example, put the alternatives at fractional coordinates $(0,0,0)$ and $(1/2,0,0)$ with occupancies0.7 and0.3. Give both the same real atomic scattering amplitude $f$, and omit all other atoms and displacement attenuation. The coherent average contribution to a reflection $(h00)$ isFor an even integer $h$, this equals $f$; for an odd integer $h$, it equals $0.4f$. The corresponding squared amplitudes are $f^2$ and $0.16f^2$. Treating both alternatives as fully occupied would predict a different structure factor. This calculation concerns the periodic average contribution, not a complete description of diffuse scattering from local fluctuations.

A split-site disorder model is useful when an electron density map supports distinct alternative locations instead of one broad peak. An anisotropic atomic displacement parameter can describe directional broadening, but does not by itself encode two mutually exclusive chemical arrangements.

Occupancy constraints depend on the physical model: alternatives for a fully present atom sum to1, whereas a model admitting vacancies need not. An average crystal structure alone also cannot establish whether the alternatives exchange during the measurement, occur in different cells, or have particular local correlations.