Simulated Powder Pattern

With this PLATON main-menu tool, a default simulated Icalc powder pattern is generated for a coordinate set and wavelength that is supplied in .ins, .res, .cif or .spf file format.

Alternatively, the following keyboard instruction can be typed in the PLATON main menu:
POWDER (ttm), where ttm specifies the desired non-default two-theta range.

The reflection profile used is Lorentzian (Reverse Lp corrected I(calc)) : L(x) = I(calc) / (1 + A * x**2).

A non-default two-theta range value, ttm, can also be selected by clicking in one of the boxes of the side menu item HorsScale:

Box: 1 = 20, 2 = 40, 3 = 60, 4 = 80 and 5 = 180 degrees.

A simulated powder pattern, calculated from the structure parameters, can also be invoked directly with the terminal command line instruction platon -Q(tt) name.ins, where the optional (tt) part specifies the two-theta range of the plot. tt can be an up to three digit integer value. Examples: -Q and -Q60.

The wavelength used in the calculation is taken by default as the value given in the input file. Alternative wavelength values can be selected with the arguments -Cu, -Ga, -Mo, -Ag & -In.

E.g.: platon -o -Q name.cif will produce, without display output, a default value postscript file with the calculated powder pattern along with a .cpi file.

Calculated powder patterns can be useful for the comparison of the results of two structure reports when they are reported in different settings (i.e. space group and/or origin). Two structures may have been reported erroneously as two polymorphs.

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26-Jul-2023 A.L.Spek