MAXRD SYMBOL
StructureFactor
StructureFactor[crystal,{h,k,l}]
calculates the structure factor of the hkl reflection for crystal at wavelength stored in $CrystalData.
StructureFactor[crystal,{h,k,l},λ]
calculates the structure factor of the hkl reflection for crystal at wavelength λ.
StructureFactor[crystal,{{h1,k1,l1},{h2,k2,l2},…},λ]
calculates the structure factor of the hkli reflections for crystal at wavelength λ.
Details and Options
- The wavelength λ may be be omitted if it is contained in the crystal entry in $CrystalData. One may also use an energy quantity instead of wavelength, as the input is passed through InputCheck. In either cases, input may be a number or a Quantity.
- Options include:
-
"AbsoluteValue" True wheter to return the absolute value of the strucutre factor "DispersionCorrections" True wheter to apply dispersion corrections ( 
and 
) to the atomic form factor (
)"f0Source" "WaasmaierKirfel" source for coefficients that calculate 
"f1f2Source" "CromerLiberman" source for tables that interpolate values for 
and 
"IgnoreIonCharge" True whether to ignore the charge of any ions "IgnoreSystematicAbsence" False whether to calculate the structure factor regardless of it being extinct "Threshold" 10.-6 sets structure factor to zero if below this value "Units" True whether to return the phase with units - "DispersionCorrections" and "IgnoreIons" are both from GetAtomicScatteringFactors (the latter option is from GetElements).
