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MaXrd

Guides

  • MaXrd – Mathematica X-ray diffraction package

Tech Notes

  • Applying crystal data
  • Basic computations
  • Computations on reflections
  • Formulas in crystallography
  • Importing crystal data
  • Quick guide to conditions
  • References
  • Symmetry calculations
  • The association structure of crystallographic data
  • Using the rotation options

Symbols

  • AttenuationCoefficient
  • BraggAngle
  • ConstructDomains
  • CrystalDensity
  • CrystalFormulaUnits
  • CrystalPlot
  • DarwinWidth
  • DistortStructure
  • DomainPlot
  • EmbedStructure
  • ExpandCrystal
  • ExportCrystalData
  • ExtinctionLength
  • FindPixelClusters
  • GetAtomCoordinates
  • GetAtomicScatteringFactors
  • GetCrystalMetric
  • GetElements
  • GetLatticeParameters
  • GetLaueClass
  • GetScatteringCrossSections
  • GetSymmetryData
  • GetSymmetryOperations
  • ImportCrystalData
  • InputCheck
  • InterplanarSpacing
  • MergeDomains
  • MergeSymmetryEquivalentReflections
  • MillerNotationToList
  • MillerNotationToString
  • ReciprocalImageCheck
  • ReciprocalSpaceSimulation
  • ReflectionList
  • RelatedFunctionsGraph
  • ResetCrystalData
  • ResizeStructure
  • SimulateDiffractionPattern
  • StructureFactor
  • StructureFactorTable
  • SymmetryEquivalentPositions
  • SymmetryEquivalentReflections
  • SymmetryEquivalentReflectionsQ
  • SynthesiseStructure
  • SystematicAbsentQ
  • ToStandardSetting
  • TransformAtomicDisplacementParameters
  • UnitCellTransformation
  • $CrystalData
  • $GroupSymbolRedirect
  • $LaueClasses
  • $MaXrdPath
  • $MaXrdVersion
  • $PeriodicTable
  • $PointGroups
  • $SpaceGroups
  • $TransformationMatrices
StianRamsnes`MaXrd`
GetAtomicScatteringFactors
​
GetAtomicScatteringFactors
[crystal,{h,k,l}]
returns an association between the chemical elements in
crystal
and the atomic form factor
f
0
based on
sin(θ)/λ
value corresponding to reflection
hkl
.
​
​
GetAtomicScatteringFactors
[crystal,{h,k,l},λ]
returns an association between the chemical elements in
crystal
and the atomic form factor
f
0
+
′
f
+
′′
f
, where anomalous corrections are based on wavelength
λ
.
​
​
GetAtomicScatteringFactors
[{
X
1
,
X
2
,…,
X
n
},{
s
1
,
s
2
,…,
s
k
}]
returns an association between the
n
elements
X
i
and the atomic form factor
f
0
, based on the
k
values of
s
j
=
[sin(θ)/λ]
j
.
​
​
GetAtomicScatteringFactors
[{
X
1
,
X
2
,…,
X
n
},{
s
1
,
s
2
,…,
s
k
},λ]
returns an association between the
n
elements
X
i
and the atomic form factor
f
0
+
′
f
+
′′
f
, based on the
k
values of
s
j
=
[sin(θ)/λ]
j
and where anomalous corrections are based on wavelength
λ
.
​
Details and Options

Examples  
(12)
Basic Examples  
(3)
In[1]:=
GetAtomicScatteringFactors
["Silicon",{5,5,3},1.541]
Out[1]=
Si4.66948+0.33034
In[2]:=
GetAtomicScatteringFactors
["ManganeseSilicon",{0,0,2},0.709317]
Out[2]=
Mn18.7028+0.728347,Si9.41094+0.0703787
In[3]:=
GetAtomicScatteringFactors
["Corundum",{0,0,2},1.3922]
Out[3]=
Al11.9981+0.20152,O7.5759+0.0260404
​
The atomic form factors are easily extracted:
In[1]:=
f=
GetAtomicScatteringFactors
["SodiumChloride",{1,1,1},1.541]
Out[1]=
Na9.10909+0.123946,Cl13.8418+0.702131
In[2]:=
f["Na"]
Out[2]=
9.10909+0.123946
​
Inputting elements only:
In[1]:=
GetAtomicScatteringFactors
[{"Fe"},{0.1229}]
Out[1]=
Fe22.8273
In[2]:=
GetAtomicScatteringFactors
[{"Fe"},{0.1229},1.541]
Out[2]=
Fe21.694+3.19865
In[3]:=
GetAtomicScatteringFactors
[{"W","Na"},{0.00,0.27,0.58}]//TableForm
Out[3]//TableForm=
W73.9636,Na10.9936
W57.6066,Na7.32775
W39.8576,Na3.5598
Scope  
(3)

Options  
(4)

Possible Issues  
(1)

Interactive Examples  
(1)

RelatedGuides
▪
MaXrd – Mathematica X-ray diffraction package
RelatedLinks
[1]
▪
Waasmaier, D. & Kirfel, A. (1995). Acta Crystl. A51, 416-431.
[2]
▪
Cromer, D. T. & Liberman, D. A. (1981). Acta Cryst. A37, 267-268.
[3]
▪
E. Prince, Ed., Mathematical, Physical and Chemical Tables, 3rd ed., ser. International Tables for Crystallography. Kluwer Academic Publishers, 2004, vol. C, pp. 578–580
[4]
▪
ftp.esrf.eu/scisoft/xop2.3/DabaxFiles/
""

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