Section 2.

5 :
Structure Factor
A crystal would act like a 3D diffraction grating for light (and particle) beams.

The diffraction pattern is dependent on the ‘structure’ of the crystal, thus the Structure Facture
parametrizes the details of radiation (light /particle)-matter interaction.

2.5.1. Structure Factor

The mathematical quantity ‘structure factor’ 𝑺𝑺, along with ‘atomic form factor’, 𝒇𝒇 captures the
physics of EM wave (X-ray etc..) or particle (neutron, electron) scattering patterns from crystals.

The static structure factor characterizes a unit cell.

(Please refer to Introduction to Solid State Physics by Charles Kittel, Chapter 2 / Elements of Solid
State Physics by J.P Srivastawa, Chapter 3.7 for the derivation)

𝒏𝒏
��⃑
𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = � 𝒇𝒇𝒋𝒋 𝒆𝒆−𝐢𝐢 𝑮𝑮∙𝒓𝒓�⃑𝒋𝒋
𝒋𝒋=𝟏𝟏

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 : The structure factor (A complex parameter, in general)

𝑓𝑓𝑗𝑗 : Atomic form factor

𝐺𝐺⃑ : A general reciprocal lattice vector of the Bravais lattice 𝐺𝐺ℎ𝑘𝑘𝑘𝑘 = ℎ𝑏𝑏1 + 𝑘𝑘𝑏𝑏2 + 𝑙𝑙𝑏𝑏3

ℎ 𝑘𝑘 𝑙𝑙 Miller indices are used as coefficients since we visualize diffraction as related to crystal planes

𝑟𝑟⃑𝑗𝑗 : Positon vector of the 𝑗𝑗 𝑡𝑡ℎ atom of the basis, usually with respect to the origin of the unit cell.

The summation is performed over the basis, and subscript 𝑗𝑗 is the running index from 1st atom in the
basis to the nth atom.

So, a basis with N atoms will have N number of terms added, one term per each atom.

If there are N number of primitive cells in a crystal sample, total structure factor is N𝑆𝑆ℎ𝑘𝑘𝑘𝑘
2 ∗
Scatter intensity ∝ Amplitude2 ∝ 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 𝑆𝑆ℎ𝑘𝑘𝑘𝑘

Note:

in some resources a slightly different equation is used

𝒏𝒏
�⃑
𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = � 𝒇𝒇𝒋𝒋 𝒆𝒆𝟐𝟐𝟐𝟐 𝐢𝐢 𝒌𝒌∙𝒓𝒓�⃑𝒋𝒋
𝒋𝒋=𝟏𝟏

Usual way is to take 𝑘𝑘�⃑ = ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ and 𝑟𝑟⃑ = #1 𝑥𝑥� + #3 𝑦𝑦� + #4 𝑧𝑧̂ without incorporating lattice
parameter ‘𝑎𝑎’. This form work for cubic systems where there is one lattice parameter. Beyond that,
this should be used carefully if more than one lattice parameter is involved (e.g., 𝑎𝑎 and 𝑐𝑐 in
hexagonal)
2.5.2. Atomic Form Factor 𝒇𝒇

Atomic form factor characterizes the electron density distribution inside of an atom.
𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟 𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎 𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑏𝑏𝑏𝑏 𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎 𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒 𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑𝑑
𝑓𝑓 =
𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟𝑟 𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎𝑎 𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑏𝑏𝑏𝑏 𝑎𝑎 𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙 𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒
𝑓𝑓 ≈ 𝑁𝑁, the number of electrons in the atom (atomic number)

For x-ray scattering, atoms behave almost as free-atoms, and the re-distribution for electrons due to
crystal binding is of negligible significance. Therefor 𝑓𝑓 values calculated for free atoms can be used in
X-ray scattering analysis for crystals.

2.5.3. Note on structure factor calculation

Structure factor calculations often involves the product of primitive real lattice vectors with primitive
reciprocal lattice vectors.

Consider the requirement

𝑒𝑒 i 𝐺𝐺⃑∙𝑟𝑟⃑ = 1

Since 𝑒𝑒 i 𝜃𝜃 = 𝐶𝐶𝐶𝐶𝐶𝐶(𝜃𝜃) + i 𝑆𝑆𝑆𝑆𝑆𝑆(𝜃𝜃)

𝐶𝐶𝐶𝐶𝐶𝐶�𝐺𝐺⃑ ∙ 𝑟𝑟⃑� + i 𝑆𝑆𝑆𝑆𝑆𝑆�𝐺𝐺⃑ ∙ 𝑟𝑟⃑� = 1 + i(0)

Comparing the imaginary parts of both sides

𝑆𝑆𝑆𝑆𝑆𝑆�𝐺𝐺⃑ ∙ 𝑟𝑟⃑� = 0

��⃑ �⃑ = 𝟐𝟐𝟐𝟐𝟐𝟐
𝑮𝑮 ∙ 𝒓𝒓
Where 𝑁𝑁 𝑖𝑖s an integer

Real space lattice vector (location of each atom in the basis)

𝑟𝑟⃑ = 𝑛𝑛1 𝑎𝑎1 + 𝑛𝑛2 𝑎𝑎2 + 𝑛𝑛3 𝑎𝑎3
A general reciprocal lattice vector

𝐺𝐺⃑ = ℎ𝑏𝑏1 + 𝑘𝑘𝑏𝑏2 + 𝑙𝑙𝑏𝑏3

Use the properties of scalar product and the directionality of 𝑎𝑎𝑖𝑖 and 𝑏𝑏𝑖𝑖

𝑥𝑥� ∙ 𝑥𝑥� = 𝑦𝑦� ∙ 𝑦𝑦� = 𝑧𝑧̂ ∙ 𝑧𝑧̂ = 1 and all other combinations such as 𝑥𝑥� ∙ 𝑦𝑦� = 0 etc…
2𝜋𝜋 (if 𝑖𝑖 = 𝑗𝑗)
𝑎𝑎𝑖𝑖 ∙ 𝑏𝑏𝑗𝑗 = �
0 (if 𝑖𝑖 ≠ 𝑗𝑗)
This is

Only non-zero terms of 𝐺𝐺⃑ ∙ 𝑟𝑟⃑ are 𝑎𝑎𝑖𝑖 ∙ 𝑏𝑏𝑖𝑖 terms with 𝑖𝑖 = 𝑗𝑗

��⃑ �⃑ = 𝒃𝒃𝟏𝟏 ∙ 𝒂𝒂𝟏𝟏 + 𝒃𝒃𝟐𝟐 ∙ 𝒂𝒂𝟐𝟐 + 𝒃𝒃𝟑𝟑 ∙ 𝒂𝒂𝟑𝟑 = 𝟐𝟐𝟐𝟐𝟐𝟐

𝑮𝑮 ∙ 𝒓𝒓
Where 𝑁𝑁 𝑖𝑖s an integer.
2.5.4. Steps for structure factor calculation

Summery :

Step 1. Identify the Bravais lattice and basis

Step 2. For Bravais lattice, express reciprocal lattice vector 𝐺𝐺⃑ in terms of real lattice parameters

Step 3. Add exponential terms, one per each basis atom

Step 4. Evaluate each “ 𝐺𝐺⃑ ∙ 𝑟𝑟⃑𝑗𝑗 “

Step 5. Substitute evaluated 𝐺𝐺⃑ ∙ 𝑟𝑟⃑ to step 3, simplify terms for (±1)<𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 𝑜𝑜𝑜𝑜 ℎ,𝑘𝑘,𝑙𝑙>

Step 6. Sort out possible set of values for 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 , and the specific combinations of ℎ, 𝑘𝑘, 𝑙𝑙 for each value.

Explanation of steps :

Step 1. Identify the basis (form factor 𝑓𝑓𝑗𝑗 of atom species, and their coordinates in the basis, 𝑟𝑟𝑗𝑗 )
If there are more than one type of atoms, assign different form factors 𝑓𝑓1 , 𝑓𝑓2 , …

𝑟𝑟𝑗𝑗 = #1 𝑎𝑎𝑥𝑥� + #2 𝑏𝑏𝑦𝑦� + #3 𝑐𝑐𝑧𝑧̂ , where 𝑎𝑎, 𝑏𝑏, 𝑐𝑐 are lattice parameters and # is some number (fraction)
E.g., for hexagonal, 𝑎𝑎 = 𝑏𝑏 ≠ 𝑐𝑐 and for isometric cubic systems, 𝑎𝑎 = 𝑏𝑏 = 𝑐𝑐 = a
𝑟𝑟𝑗𝑗𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 = a(#1 𝑥𝑥� + #2 𝑦𝑦� + #3 𝑧𝑧̂ ) where 𝑎𝑎 is the lattice parameter.

Step 2. For the Bravais lattice, Re-write 𝑏𝑏𝑖𝑖 s in reciprocal vector 𝐺𝐺⃑ in terms of real space lattice
parameters
𝐺𝐺⃑ = ℎ𝑏𝑏1 + 𝑘𝑘𝑏𝑏2 + 𝑙𝑙𝑏𝑏3
E.g., in cubic systems

2𝜋𝜋 2𝜋𝜋 2𝜋𝜋

𝑏𝑏1 = � � 𝑥𝑥� , 𝑏𝑏2 = � � 𝑦𝑦� , 𝑏𝑏3 = � � 𝑧𝑧̂
𝑎𝑎 𝑎𝑎 𝑎𝑎

2𝜋𝜋
So, 𝐺𝐺⃑ = � � (ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ) for cubic systems.
𝑎𝑎

��⃑
Step 3. For each atom in the basis (i.e., for each 𝑗𝑗) write “ 𝒇𝒇𝒋𝒋 𝒆𝒆−𝐢𝐢 𝑮𝑮∙𝒓𝒓�⃑𝒋𝒋 ” terms and add them.

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑∙𝑟𝑟⃑1 + 𝑓𝑓2 𝑒𝑒 −i 𝐺𝐺⃑∙𝑟𝑟⃑2 + …

Note that

a) 𝐺𝐺⃑ , found above is the same for all terms (it a ‘dummy vector’)
b) 𝑓𝑓𝑗𝑗 and 𝑟𝑟𝑗𝑗 change from term to term

Step 4. Evaluate “ 𝐺𝐺⃑ ∙ 𝑟𝑟⃑𝑗𝑗 “ values for each term

Use above mentioned ‘dot product rule’

(in cubic systems ℎ in 𝐺𝐺⃑ only multiplies with the 𝑥𝑥 coordinate of 𝑟𝑟𝑗𝑗 , 𝑘𝑘 only with 𝑦𝑦, and 𝑙𝑙 only with 𝑧𝑧)
 Step 5. Substitute evaluated 𝐺𝐺⃑ ∙ 𝑟𝑟⃑ to step 3, simplify terms for (±1)<𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑙𝑙𝑖𝑖𝑖𝑖𝑖𝑖𝑖𝑖𝑖𝑖 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 𝑜𝑜𝑜𝑜 ℎ,𝑘𝑘,𝑙𝑙>

Step 3 : 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑∙𝑟𝑟⃑1 + 𝑓𝑓2 𝑒𝑒 −i 𝐺𝐺⃑ ∙𝑟𝑟⃑2 + …

Use exponential identities, 𝑒𝑒 0 = 1 𝑒𝑒 −i 𝜋𝜋 = −1 𝑒𝑒 −i 2𝜋𝜋 = 1

𝜋𝜋
𝑒𝑒 ±i #(2 ) = ±𝑖𝑖 𝑒𝑒 ±i #𝑜𝑜𝑜𝑜𝑜𝑜 𝜋𝜋 = −1 𝑒𝑒 ±i #𝑒𝑒𝑒𝑒𝑒𝑒𝑒𝑒 𝜋𝜋 = +1

https://www.quora.com/What-is-e-i-pi

N -4 -3 -2 -1 0 1 2 3 4
𝜃𝜃 −2𝜋𝜋 𝜋𝜋 −𝜋𝜋 𝜋𝜋 0 𝜋𝜋 𝜋𝜋 𝜋𝜋 2𝜋𝜋
−3 − 3
2 2 2 2
iN𝜋𝜋 +1 +i -1 -i +1 +i -1 -i +1
𝑒𝑒 + 2
iN𝜋𝜋 +1 -i -1 +i +1 -i -1 +i +1
𝑒𝑒 − 2

Each exponential term should now be in the form

(±1)<𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙𝑙 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 𝑜𝑜𝑜𝑜 ℎ,𝑘𝑘,𝑙𝑙>

Step 6. Sort out the possible set of values for 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 , and the specific combinations of ℎ, 𝑘𝑘, 𝑙𝑙 resulting in
each value.
2.5.5. Structure Factors of Cubic Systems

2.5.5.1. Structure Factor for Simple Cubic

Step 1. Identify the basis

Single atom basis, 𝑟𝑟⃑ = {0𝑥𝑥� ,0𝑦𝑦� ,0𝑧𝑧̂ }

Step 2. For the Bravais lattice, Re-write 𝑏𝑏𝑖𝑖 s in reciprocal vector 𝐺𝐺⃑ in
terms of real space lattice parameters

𝐺𝐺⃑ = ℎ𝑏𝑏1 + 𝑘𝑘𝑏𝑏2 + 𝑙𝑙𝑏𝑏3

But
2𝜋𝜋 2𝜋𝜋 2𝜋𝜋
𝑏𝑏1 = � 𝑎𝑎 � 𝑥𝑥� , 𝑏𝑏2 = � 𝑎𝑎 � 𝑦𝑦� , 𝑏𝑏3 = � 𝑎𝑎 � 𝑧𝑧̂

𝟐𝟐𝟐𝟐
��⃑ = � � (𝒉𝒉𝒙𝒙
So, 𝑮𝑮 � + 𝒌𝒌𝒚𝒚
� + 𝒍𝒍𝒛𝒛�)
𝒂𝒂

Step 3. Add an exponential term per each basis atom

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓𝑒𝑒 −i 𝐺𝐺⃑∙𝑟𝑟⃑ and only one atom

Step 4. Evaluate each “ 𝐺𝐺⃑ ∙ 𝑟𝑟⃑𝑗𝑗 “

2𝜋𝜋
𝐺𝐺⃑ ∙ 𝑟𝑟⃑ = � � (ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ) ∙ (0𝑥𝑥� + 0𝑦𝑦� + 0𝑧𝑧̂ )
𝑎𝑎

2𝜋𝜋
𝐺𝐺⃑ ∙ 𝑟𝑟⃑ = � � (ℎ𝑥𝑥� ∙ 0𝑥𝑥�) + (𝑘𝑘𝑦𝑦� ∙ 0𝑦𝑦�) + (𝑙𝑙𝑧𝑧̂ ∙ 0𝑧𝑧̂ )
𝑎𝑎

Note: all the other terms except dot products of vectors in same direction vanish

��⃑ ∙ 𝒓𝒓
𝑮𝑮 �⃑ = 𝟎𝟎

Step 5. Substitute evaluated 𝐺𝐺⃑ ∙ 𝑟𝑟⃑ to step 3, simplify terms for (±1)<𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 𝑜𝑜𝑜𝑜 ℎ,𝑘𝑘,𝑙𝑙>

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓𝑒𝑒 −i 0
𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇(𝟏𝟏) since 0th power of any number is 1

Step 6. Sort out possible set of values for 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 , and the specific combinations of ℎ, 𝑘𝑘, 𝑙𝑙 for each value.

n/a

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇
This is the structure factor for Simple Cubic structure.

(This means, any (ℎ 𝑘𝑘 𝑙𝑙) plane would give rise to diffraction peaks)
2.5.5.2. Structure Factor for Body Centered Cubic

Step 1. Identify the basis

Visualize BCC as SC with a diatomic basis

Diatomic basis, 𝑟𝑟⃑1 = {0𝑥𝑥� , 0𝑦𝑦� ,0𝑧𝑧̂ } and

𝑎𝑎 𝑎𝑎 𝑎𝑎
𝑟𝑟⃑2 = { 𝑥𝑥� , 𝑦𝑦� , 𝑧𝑧̂ }
2 2 2

Since both atoms are of same species, can use the same form
factor, say 𝑓𝑓1

Step 2. For the Bravais lattice, Re-write 𝑏𝑏𝑖𝑖 s in reciprocal vector 𝐺𝐺⃑
in terms of real space lattice parameters

𝐺𝐺⃑ = ℎ𝑏𝑏1 + 𝑘𝑘𝑏𝑏2 + 𝑙𝑙𝑏𝑏3

But (for SC)

2𝜋𝜋 2𝜋𝜋 2𝜋𝜋
𝑏𝑏1 = � � 𝑥𝑥� , 𝑏𝑏2 = � � 𝑦𝑦� , 𝑏𝑏3 = � � 𝑧𝑧̂
𝑎𝑎 𝑎𝑎 𝑎𝑎

𝟐𝟐𝟐𝟐
��⃑ = � � (𝒉𝒉𝒙𝒙
So, 𝑮𝑮 � + 𝒌𝒌𝒚𝒚
� + 𝒍𝒍𝒛𝒛�)
𝒂𝒂

Step 3. Add exponential term per each basis atom

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑∙𝑟𝑟⃑1 + 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑ ∙𝑟𝑟⃑2

Step 4. Evaluate each “ 𝐺𝐺⃑ ∙ 𝑟𝑟⃑𝑗𝑗 “

2𝜋𝜋
𝐺𝐺⃑ ∙ 𝑟𝑟⃑1 = � � (ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ) ∙ (0𝑥𝑥� + 0𝑦𝑦� + 0𝑧𝑧̂ )
𝑎𝑎

2𝜋𝜋
𝐺𝐺⃑ ∙ 𝑟𝑟⃑1 = � � (ℎ𝑥𝑥� ∙ 0𝑥𝑥�) + (𝑘𝑘𝑦𝑦� ∙ 0𝑦𝑦�) + (𝑙𝑙𝑧𝑧̂ ∙ 0𝑧𝑧̂ )
𝑎𝑎

Note: all the other terms except dot products of vectors in same direction vanish

��⃑ �⃑𝟏𝟏 = 𝟎𝟎
𝑮𝑮 ∙ 𝒓𝒓

2𝜋𝜋 𝑎𝑎 𝑎𝑎 𝑎𝑎
𝐺𝐺⃑ ∙ 𝑟𝑟⃑2 = � � (ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ) ∙ ( 𝑥𝑥� , 𝑦𝑦� , 𝑧𝑧̂ )
𝑎𝑎 2 2 2

2𝜋𝜋 𝑎𝑎
𝐺𝐺⃑ ∙ 𝑟𝑟⃑2 = � . � (ℎ𝑥𝑥� ∙ 𝑥𝑥� + 𝑘𝑘𝑦𝑦� ∙ 𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ∙ 𝑧𝑧̂ )
𝑎𝑎 2

Note : dot products of same unit vector =1, all the other terms vanish

��⃑ �⃑𝟐𝟐 = 𝝅𝝅(𝒉𝒉 + 𝒌𝒌 + 𝒍𝒍)

𝑮𝑮 ∙ 𝒓𝒓
Step 5. Substitute evaluated 𝐺𝐺⃑ ∙ 𝑟𝑟⃑ to step 3, simplify terms for (±1)<𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 𝑜𝑜𝑜𝑜 ℎ,𝑘𝑘,𝑙𝑙>

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 𝑒𝑒 −i 0 + 𝑓𝑓1 𝑒𝑒 −i𝜋𝜋(ℎ+𝑘𝑘+𝑙𝑙)

ℎ+𝑘𝑘+𝑙𝑙
𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 (1) + 𝑓𝑓1 �𝑒𝑒 −i𝜋𝜋 �

Since 𝑒𝑒 −i𝜋𝜋 = (−1)

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇𝟏𝟏 + 𝒇𝒇𝟏𝟏 (−𝟏𝟏)𝒉𝒉+𝒌𝒌+𝒍𝒍

Step 6. Sort out possible set of values for 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 , and the specific combinations of ℎ, 𝑘𝑘, 𝑙𝑙 for each
value.

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇𝟏𝟏 + 𝒇𝒇𝟏𝟏 (−𝟏𝟏)𝒉𝒉+𝒌𝒌+𝒍𝒍

Depending on the parity of (ℎ + 𝑘𝑘 + 𝑙𝑙) the 2nd term will become ±1

If (ℎ + 𝑘𝑘 + 𝑙𝑙) is odd, 2nd term will be (−1) and 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 0

If (ℎ + 𝑘𝑘 + 𝑙𝑙) is even, 2nd term will be (+1) and 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 2𝑓𝑓1

𝟐𝟐𝒇𝒇𝟏𝟏 if (ℎ + 𝑘𝑘 + 𝑙𝑙) is even

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = �
𝟎𝟎 if (ℎ + 𝑘𝑘 + 𝑙𝑙) is odd
This is the structure factor for Body Centered Cubic structure.

--

This means for BCC, (ℎ 𝑘𝑘 𝑙𝑙) planes with ‘odd sum of miller indices’ like (010), (100), (113) would not
give rise to diffraction peaks, despite such plains exist.

Note : zero is of even parity (−1)0 =1

Note:

We used an SC Bravais lattice (with a diatomic basis) to visualize the monoatomic BCC lattice.
Reciprocal lattice of this SC is also SC (conventional cubic cell of side length 2𝜋𝜋/𝑎𝑎).

Let’s consider a cubic area of 4𝜋𝜋/𝑎𝑎 of this BCC lattice.

Eliminate the sites with no contribution to scattering (𝑆𝑆 = 0), i.e, every alternate (odd) site, moving
along a direction.

Now, the remaining sites (𝑆𝑆 = 2𝑓𝑓) will constitute an FCC structure of conventional cubic cell of side
length 4𝜋𝜋/𝑎𝑎.
This means, even if we describe an unknown structure assuming a simpler structure, (in this case,
BCC as SC) the actual reciprocal space structure (here, FCC) is recovered via structure factor
calculations or via diffraction experiments. (Ashcroft & Mermin)

2.5.5.3. Structure Factor for Face Centered Cubic

Step 1. Identify the basis

Visualize FCC as SC with a four-atom basis

Basis, 𝑟𝑟⃑1 = {0𝑥𝑥� , 0𝑦𝑦� ,0𝑧𝑧̂ },

𝑎𝑎 𝑎𝑎 𝑎𝑎 𝑎𝑎 𝑎𝑎 𝑎𝑎
𝑟𝑟⃑2 = {0𝑥𝑥� , 𝑦𝑦� , 𝑧𝑧̂ }, 𝑟𝑟⃑3 = { 𝑥𝑥� , 0𝑦𝑦� , 𝑧𝑧̂ }, 𝑟𝑟⃑4 = { 𝑥𝑥� , 𝑦𝑦� ,0𝑧𝑧̂ }
2 2 2 2 2 2

Since all four atoms are of same species, can use the same form
factor, say 𝑓𝑓1

Step 2. For the Bravais lattice, Re-write 𝑏𝑏𝑖𝑖 s in reciprocal vector 𝐺𝐺⃑ in terms of real space lattice
parameters

𝐺𝐺⃑ = ℎ𝑏𝑏1 + 𝑘𝑘𝑏𝑏2 + 𝑙𝑙𝑏𝑏3

But (For SC)

2𝜋𝜋 2𝜋𝜋 2𝜋𝜋
𝑏𝑏1 = � � 𝑥𝑥� , 𝑏𝑏2 = � � 𝑦𝑦� , 𝑏𝑏3 = � � 𝑧𝑧̂
𝑎𝑎 𝑎𝑎 𝑎𝑎

𝟐𝟐𝟐𝟐
��⃑ = � � (𝒉𝒉𝒙𝒙
So, 𝑮𝑮 � + 𝒌𝒌𝒚𝒚
� + 𝒍𝒍𝒛𝒛�)
𝒂𝒂
Step 3. Add exponential term per each basis atom

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑∙𝑟𝑟⃑1 + 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑ ∙𝑟𝑟⃑2 + 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑ ∙𝑟𝑟⃑3 + 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑∙𝑟𝑟⃑4

Step 4. Evaluate each “ 𝐺𝐺⃑ ∙ 𝑟𝑟⃑𝑗𝑗 “

2𝜋𝜋
𝐺𝐺⃑ ∙ 𝑟𝑟⃑1 = � � (ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ) ∙ (0𝑥𝑥� + 0𝑦𝑦� + 0𝑧𝑧̂ )
𝑎𝑎

2𝜋𝜋
𝐺𝐺⃑ ∙ 𝑟𝑟⃑ = � � (ℎ𝑥𝑥� ∙ 0𝑥𝑥�) + (𝑘𝑘𝑦𝑦� ∙ 0𝑦𝑦�) + (𝑙𝑙𝑧𝑧̂ ∙ 0𝑧𝑧̂ )
𝑎𝑎

Note: all the other terms except dot products of vectors in same direction vanish

��⃑ �⃑𝟏𝟏 = 𝟎𝟎
𝑮𝑮 ∙ 𝒓𝒓

2𝜋𝜋 𝑎𝑎 𝑎𝑎
𝐺𝐺⃑ ∙ 𝑟𝑟⃑2 = � � (ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ) ∙ (0𝑥𝑥� + 𝑦𝑦� + 𝑧𝑧̂ )
𝑎𝑎 2 2

2𝜋𝜋 𝑎𝑎
𝐺𝐺⃑ ∙ 𝑟𝑟⃑2 = � . � (0𝑥𝑥� ∙ 𝑥𝑥� + 𝑘𝑘𝑦𝑦� ∙ 𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ∙ 𝑧𝑧̂ )
𝑎𝑎 2

Note: all the other terms except dot products of vectors in same direction vanish

��⃑ �⃑𝟐𝟐 = 𝝅𝝅(𝒌𝒌 + 𝒍𝒍)

𝑮𝑮 ∙ 𝒓𝒓

2𝜋𝜋 𝑎𝑎 𝑎𝑎
𝐺𝐺⃑ ∙ 𝑟𝑟⃑3 = � � (ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ) ∙ ( 𝑥𝑥� + 0𝑦𝑦� + 𝑧𝑧̂ )
𝑎𝑎 2 2

��⃑ ∙ 𝒓𝒓
𝑮𝑮 �⃑𝟑𝟑 = 𝝅𝝅(𝒉𝒉 + 𝒍𝒍)

2𝜋𝜋 𝑎𝑎 𝑎𝑎
𝐺𝐺⃑ ∙ 𝑟𝑟⃑4 = � � (ℎ𝑥𝑥� + 𝑘𝑘𝑦𝑦� + 𝑙𝑙𝑧𝑧̂ ) ∙ ( 𝑥𝑥� + 𝑦𝑦� + 0𝑧𝑧̂ )
𝑎𝑎 2 2

��⃑ ∙ 𝒓𝒓
𝑮𝑮 �⃑𝟒𝟒 = 𝝅𝝅(𝒉𝒉 + 𝒌𝒌)

Step 5. Substitute evaluated 𝐺𝐺⃑ ∙ 𝑟𝑟⃑ to step 3, simplify terms for (±1)<𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 𝑜𝑜𝑜𝑜 ℎ,𝑘𝑘,𝑙𝑙>

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 𝑒𝑒 −i 0 + 𝑓𝑓1 𝑒𝑒 −i𝜋𝜋(𝑘𝑘+𝑙𝑙) + 𝑓𝑓1 𝑒𝑒 −i𝜋𝜋(ℎ+𝑙𝑙) + 𝑓𝑓1 𝑒𝑒 −i𝜋𝜋(𝑘𝑘+ℎ)

Since 𝑒𝑒 −i𝜋𝜋 = (−1)

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇𝟏𝟏 {𝟏𝟏 + (−𝟏𝟏)(𝒌𝒌+𝒍𝒍) + (−𝟏𝟏)(𝒉𝒉+𝒍𝒍) + (−𝟏𝟏)(𝒌𝒌+𝒉𝒉) }

Step 6. Sort out possible set of values for 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 , and the specific combinations of ℎ, 𝑘𝑘, 𝑙𝑙 for each value.

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇𝟏𝟏 {𝟏𝟏 + (−𝟏𝟏)(𝒌𝒌+𝒍𝒍) + (−𝟏𝟏)(𝒉𝒉+𝒍𝒍) + (−𝟏𝟏)(𝒌𝒌+𝒉𝒉) }

If an index pair is odd, it will contribute a (−1) and if even, contribution will be (+1)
If (ℎ & 𝑘𝑘 & 𝑙𝑙) all even, since ‘even + even = even’, each index pair will be even,

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = (1 + 1 + 1 + 1)𝑓𝑓1 = 4𝑓𝑓1

If (ℎ & 𝑘𝑘 & 𝑙𝑙) all odd, since ‘odd + odd = even’, each index pair will be even,

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = (1 + 1 + 1 + 1)𝑓𝑓1 = 4𝑓𝑓1

If one index is odd and other two are even, since ‘odd + even = odd ‘, one index pair will be even and
other two will be odd

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = (1 + 1 − 1 − 1)𝑓𝑓1 = 0
If one index is even and other two are odd, one index pair will be even and other two will be odd

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = (1 + 1 − 1 − 1)𝑓𝑓1 = 0

𝟒𝟒𝒇𝒇𝟏𝟏 if (ℎ, 𝑘𝑘, 𝑙𝑙) all even or all odd

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = �
𝟎𝟎 if for any other(ℎ, 𝑘𝑘, 𝑙𝑙) combination

This is the structure factor for Face Centered Cubic

--

This means, (ℎ 𝑘𝑘 𝑙𝑙) planes like (010), (120), (121) would not give rise to diffraction peaks, even if
such plains exist.

Note : zero is of even parity (−1)0 =1

2.5.5.4. Structure Factor for Diamond

Step 1. Identify the basis

Visualize Diamond as FCC with a diatomic basis

𝑎𝑎 𝑎𝑎 𝑎𝑎
Diatomic basis, 𝑟𝑟⃑1 = {0𝑥𝑥� , 0𝑦𝑦� ,0𝑧𝑧̂ } and 𝑟𝑟⃑2 = { 𝑥𝑥� , 𝑦𝑦� , 𝑧𝑧̂ }
4 4 4

Since both atoms are of same species, can use the same form
factor, say 𝑓𝑓1

Step 2. For the Bravais lattice, Re-write 𝑏𝑏𝑖𝑖 s in reciprocal

vector 𝐺𝐺⃑ in terms of real space lattice parameters

𝐺𝐺⃑ = ℎ𝑏𝑏1 + 𝑘𝑘𝑏𝑏2 + 𝑙𝑙𝑏𝑏3

But reciprocal lattice vectors (for FCC)

2𝜋𝜋
𝑏𝑏1 = � � (−𝑥𝑥� + 𝑦𝑦� + 𝑧𝑧̂ )
𝑎𝑎
 2𝜋𝜋
𝑏𝑏2 = � � (+𝑥𝑥� − 𝑦𝑦� + 𝑧𝑧̂ )
𝑎𝑎

2𝜋𝜋
𝑏𝑏3 = � � (+𝑥𝑥� + 𝑦𝑦� − 𝑧𝑧̂ )
𝑎𝑎

2𝜋𝜋
So, 𝐺𝐺⃑ = � � (ℎ{(−𝑥𝑥� + 𝑦𝑦� + 𝑧𝑧̂ )} + 𝑘𝑘{(𝑥𝑥� − 𝑦𝑦� + 𝑧𝑧̂ )} + 𝑙𝑙{(𝑥𝑥� + 𝑦𝑦� − 𝑧𝑧̂ )})
𝑎𝑎

��⃑ = �𝟐𝟐𝟐𝟐� ({−𝒉𝒉 + 𝒌𝒌 + 𝒍𝒍}𝒙𝒙

𝑮𝑮 � + {𝒉𝒉 − 𝒌𝒌 + 𝒚𝒚}𝒚𝒚
� + {+𝒉𝒉 + 𝒌𝒌 − 𝒍𝒍}𝒛𝒛�)
𝒂𝒂

Step 3. Add exponential term per each basis atom

𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑∙𝑟𝑟⃑1 + 𝑓𝑓1 𝑒𝑒 −i 𝐺𝐺⃑ ∙𝑟𝑟⃑2

Step 4. Evaluate each “ 𝐺𝐺⃑ ∙ 𝑟𝑟⃑𝑗𝑗 “

2𝜋𝜋
𝐺𝐺⃑ ∙ 𝑟𝑟⃑1 = � � ({−ℎ + 𝑘𝑘 + 𝑙𝑙}𝑥𝑥� + {ℎ − 𝑘𝑘 + 𝑦𝑦}𝑦𝑦� + {+ℎ + 𝑘𝑘 − 𝑙𝑙}𝑧𝑧̂ ) ∙ (0𝑥𝑥� + 0𝑦𝑦� + 0𝑧𝑧̂ )
𝑎𝑎

2𝜋𝜋
𝐺𝐺⃑ ∙ 𝑟𝑟⃑1 = � � (ℎ𝑥𝑥� ∙ 0𝑥𝑥�) + (𝑘𝑘𝑦𝑦� ∙ 0𝑦𝑦�) + (𝑙𝑙𝑧𝑧̂ ∙ 0𝑧𝑧̂ )
𝑎𝑎

Note : all the other terms except dot products of same unit vector vanish

��⃑ �⃑𝟏𝟏 = 𝟎𝟎
𝑮𝑮 ∙ 𝒓𝒓

2𝜋𝜋 𝑎𝑎 𝑎𝑎 𝑎𝑎
𝐺𝐺⃑ ∙ 𝑟𝑟⃑2 = � � ({−ℎ + 𝑘𝑘 + 𝑙𝑙}𝑥𝑥� + {ℎ − 𝑘𝑘 + 𝑦𝑦}𝑦𝑦� + {+ℎ + 𝑘𝑘 − 𝑙𝑙}𝑧𝑧̂ ) ∙ ( 𝑥𝑥� + 𝑦𝑦� + 𝑧𝑧̂ )
𝑎𝑎 4 4 4

2𝜋𝜋 𝑎𝑎
𝐺𝐺⃑ ∙ 𝑟𝑟⃑2 = � . � ({−ℎ + 𝑘𝑘 + 𝑙𝑙}𝑥𝑥� ∙ 𝑥𝑥� + {ℎ − 𝑘𝑘 + 𝑦𝑦}𝑦𝑦� ∙ 𝑦𝑦� + {+ℎ + 𝑘𝑘 − 𝑙𝑙}𝑧𝑧̂ ∙ 𝑧𝑧̂ )
𝑎𝑎 4

Note : dot products of same unit vector =1, all the other terms vanish
𝝅𝝅
��⃑ ∙ 𝒓𝒓
𝑮𝑮 �⃑𝟐𝟐 = ({−ℎ + 𝑘𝑘 + 𝑙𝑙} + {ℎ − 𝑘𝑘 + 𝑦𝑦} + {+ℎ + 𝑘𝑘 − 𝑙𝑙})
𝟐𝟐
𝝅𝝅
��⃑ �⃑𝟐𝟐 =
𝑮𝑮 ∙ 𝒓𝒓 (ℎ + 𝑘𝑘 + 𝑙𝑙)
𝟐𝟐

Step 5. Substitute evaluated 𝐺𝐺⃑ ∙ 𝑟𝑟⃑ to step 3, simplify terms for (±1)<𝑠𝑠𝑠𝑠𝑠𝑠𝑠𝑠 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 𝑜𝑜𝑜𝑜 ℎ,𝑘𝑘,𝑙𝑙>
i𝜋𝜋
𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 𝑒𝑒 −i 0 + 𝑓𝑓1 𝑒𝑒 − 2 (ℎ+𝑘𝑘+𝑙𝑙)
i𝜋𝜋 (ℎ+𝑘𝑘+𝑙𝑙)
𝑆𝑆ℎ𝑘𝑘𝑘𝑘 = 𝑓𝑓1 (1) + 𝑓𝑓1 �𝑒𝑒 − 2 �

𝐢𝐢𝝅𝝅 (𝒉𝒉+𝒌𝒌+𝒍𝒍)
𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇𝟏𝟏 {𝟏𝟏 + �𝒆𝒆− 𝟐𝟐 � }
Step 6. Sort out possible set of values for 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 , and the specific combinations of ℎ, 𝑘𝑘, 𝑙𝑙 for each
value.

𝐢𝐢𝝅𝝅 (𝒉𝒉+𝒌𝒌+𝒍𝒍)
𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇𝟏𝟏 {𝟏𝟏 + �𝒆𝒆− 𝟐𝟐 � }

iN𝜋𝜋
Consider the behavior of 𝑒𝑒 − 2

https://www.quora.com/What-is-e-i-pi

N -4 -3 -2 -1 0 1 2 3 4
𝜃𝜃 −2𝜋𝜋 𝜋𝜋 −𝜋𝜋 𝜋𝜋 0 𝜋𝜋 𝜋𝜋 𝜋𝜋 2𝜋𝜋
−3 − 3
2 2 2 2
iN𝜋𝜋 +1 +i -1 -i +1 +i -1 -i +1
𝑒𝑒 + 2
iN𝜋𝜋 +1 -i -1 +i +1 -i -1 +i +1
𝑒𝑒 − 2

Let (ℎ + 𝑘𝑘 + 𝑙𝑙) = 2𝑁𝑁,

i𝜋𝜋
(+1) if N is even integer
− (2N)
𝑒𝑒 2 = �(−1) if N is odd integer
(± i) if N is noninteger (i. e, (ℎ + 𝑘𝑘 + 𝑙𝑙) is odd )

Depending on these values

𝟐𝟐𝒇𝒇𝟏𝟏 if N is even integer

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = �𝟎𝟎 if N is odd integer
𝒇𝒇 𝟏𝟏 (𝟏𝟏 ± 𝐢𝐢) if N is noninteger (i. e, (ℎ + 𝑘𝑘 + 𝑙𝑙) is odd )

For real non-zero structure factor, the sum of miller indices should obey, ℎ + 𝑘𝑘 + 𝑙𝑙 = 4𝑛𝑛, for integer
𝑛𝑛 (i.e half-sum, N should be even)

If the half-sum, N is odd, 𝑆𝑆 vanishes.

If the (ℎ + 𝑘𝑘 + 𝑙𝑙) sum is odd, 𝑆𝑆 vanishes is a complex number of the form (𝑆𝑆 = 𝑋𝑋 + i𝑌𝑌). However
the scattering intensity is |𝑆𝑆|2 = 𝑆𝑆 ∗ 𝑆𝑆 = (𝑋𝑋 − i𝑌𝑌)(𝑋𝑋 + i𝑌𝑌) = (𝑋𝑋 2 + 𝑌𝑌 2 ) , which is a real number.
Note :

We used an FCC Bravais lattice (with a diatomic basis) to visualize the monoatomic diamond lattice.
Reciprocal lattice of this FCC is BCC (conventional cubic cell of side length 4𝜋𝜋/𝑎𝑎𝐹𝐹𝐹𝐹𝐹𝐹 ). We can
alternatively visualize the BCC reciprocal lattice as two SC lattice (side 4𝜋𝜋/𝑎𝑎), once pinned to the
1 4𝜋𝜋
origin and the other displaced 50% along the body-diagonal. The displacement is � � (𝑥𝑥� + 𝑦𝑦� + 𝑧𝑧̂ )
2 𝑎𝑎

𝑆𝑆 = 2𝑓𝑓 𝑎𝑎𝑎𝑎𝑎𝑎 𝑆𝑆 = 0 cases are due to the SC sublattice at the origin, and 𝑆𝑆 = 𝑓𝑓(1 ± i) are due to the
SC sublattice body center. (Ashcroft & Mermin)

2.5.5.5. Structure factor of polyatomic crystals

All above examples considered monoatomic crystals where the form factor 𝑓𝑓 was the same for all
the candidate in a basis.

In case of polyatomic crystals, the appropriate (distinct) form factors 𝑓𝑓1 , 𝑓𝑓2 … should be used, and the
prescription of determining 𝑆𝑆ℎ𝑘𝑘𝑘𝑘 will be the same.

However, conditions for peaks will now be dependent on both miller indices and form factors.

E.g., For CsCl structure, one can use a similar procedure like BCC above (i.e., visualize as a simple
cubic lattice with a diatomic basis) and arrive at a somewhat similar solution to BCC, modified with
dissimilar form factors.

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = 𝒇𝒇𝑪𝑪𝑪𝑪 + 𝒇𝒇𝑪𝑪𝑪𝑪 (−𝟏𝟏)𝒉𝒉+𝒌𝒌+𝒍𝒍

However since 𝑓𝑓𝐶𝐶𝐶𝐶 ≠ 𝑓𝑓𝐶𝐶𝐶𝐶 , odd peaks will not fully disappear (compared to BCC).

𝒇𝒇𝑪𝑪𝑪𝑪 + 𝒇𝒇𝑪𝑪𝑪𝑪 if (ℎ + 𝑘𝑘 + 𝑙𝑙) is even

𝑺𝑺𝒉𝒉𝒉𝒉𝒉𝒉 = �
𝒇𝒇𝑪𝑪𝑪𝑪 − 𝒇𝒇𝑪𝑪𝑪𝑪 if (ℎ + 𝑘𝑘 + 𝑙𝑙) is odd
Since form factor is determined by the electron distribution, structure factor, which is the constructive
and distructive interference of form factors within a unit cell, is only sensitve to the electron
distribution. This should be considerd when interpreting data from X-ray diffraction etc…

(Kittle)