X-ray diffraction - Open Solid State Notes 03/05/2024, 09:16

X-ray diffraction

based on chapters 13.1-13.2 & 14.1-14.2 of the book

Expected prior knowledge

Before the start of this lecture, you should be able to:

describe crystal structures using crystallographic terminology (lattice, basis, unit cells, etc. as introduced in the previous lecture)

recall that waves will interfere constructively or destructively depending on their relative phase

describe the basic concepts of the reciprocal space

Learning goals

After this lecture you will be able to:

De?ne the reciprocal space, and explain its relevance

Construct a reciprocal lattice from a given real space lattice

Compute the intensity of X-ray diffraction of a given crystal

Interpret X-ray powder diffraction data

In the last lecture, we introduced crystallographic terminology in order to be able to discuss and analyze crystal structures. In this
lecture, we will 1) study how real-space lattices give rise to lattices in reciprocal space (with the goal of understanding dispersion
relations) and 2) consider how to probe crystal structures using X-ray diffraction experiments.

Recap: the reciprocal lattice in one dimension

In lecture 7 we discussed the reciprocal space of a simple 1D lattice with lattice points xn = na, where n is an integer and a is the
spacing between the lattice points. To obtain the dispersion relation, we considered waves of the form

eikxn = eikna , n ∈ Z,

We then observed that waves with wavevectors k and k + G, where G = 2πm/a with integer m, are exactly the same:

ei(k+G)na = eikna+im2πn = eikna ,

because

eiGxn = ei2πmn = 1.

The set of points G = 2πm/a forms the reciprocal lattice in k -space.

Let us now generalize this idea to describe reciprocal lattices in three dimensions.

The reciprocal lattice in three dimensions

We start from a lattice in real space:

Z
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R = n1 a1 + n2 a2 + n3 a3 , n1 , n2 , n3 ∈ Z,

where the {ai } are primitive lattice vectors. The reciprocal lattice is:

G = m1 b1 + m2 b2 + m3 b3 , m1 , m2 , m3 ∈ Z,

where {bi } are the primitive lattice vectors of the reciprocal lattice.

We determine these vectors {bi } by requiring that waves with wavevectors that differ by a reciprocal lattice vector G are
indistinguishable:

eik⋅R = ei(k+G)⋅R ,

for any lattice vector R. Substituting the de?nitions of R and G, we get

3
eiG⋅R = ei ∑i,j=1 ni mj ai bj = 1,

which holds only if

ai ⋅ bj = 2πδij .

Indeed, after expanding the dot products in the exponent, we get

eiG⋅R = e2πi(n1 m1 +n2 m2 +n3 m3 ) .

Because ni and mj are both integers, the exponent evaluates to 1.

The relation ai ⋅ bj = 2πδij implies that if we write the {ai } as rows of a matrix, the reciprocal lattice vectors are 2π times the
columns of the inverse of that matrix.

Example: the reciprocal lattice of a 2D triangular lattice

To gain extra intuition for the properties of the reciprocal lattice, we study an example.

In the previous lecture we studied the triangular lattice shown in the ?gure below. The left panel shows the real-space lattice with
primitive lattice vectors a1 = ax^ and a2 = a/2x
^+ 3a/2y
^. The right panel shows the corresponding reciprocal lattice and its
primitive lattice vectors b1 and b2 .

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To ?nd the reciprocal lattice vectors {bj }, we use the relation

Real space ai ⋅ bj = 2πδij , Reciprocal space

which gives us the following equations:

a1 ⋅ b2 = a2 ⋅ b1 = 0,

and

Lattice Constant

a1 ⋅ b1 = a2 ⋅ b2 = 2π.
Lattice Constant Lattice Constant Lattice Constant Lattice Constant Lattice Constant

We substitute ai ⋅ bi = ∣ai ∣∣bi ∣ cos(θi ) to get:

2π 2π
∣a1 ∣∣b1 ∣ = and ∣a2 ∣∣b2 ∣ = ,
cos(θ1 ) cos(θ2 )

where θi is the angle between the vectors ai and bi . To ?nd the angles θ1 and θ2 , we use the orthogonality relations above and the fact
that the angle between a1 and a2 is 60∘ . From this we conclude that θ1 = θ2 = 30∘ . Because ∣a1 ∣ = ∣a2 ∣ = a, we ?nd

4π
∣b1 ∣ = ∣b2 ∣ = .
a 3

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We ?nd that the lengths of the reciprocal lattice vectors are equal and inversely proportional to the lattice constant a. With ∣b2 ∣ and
a1 ⊥ b2 , we ?nd

4π
b2 = y
^.
a 3

We follow the same procedure to ?nd b1 :

( ^) .
4π 3 1
b1 = ^− y
x
a 3 2 2

Is the choice of a set of primitive reciprocal lattice vectors unique? If not, which other ones are possible?

As in real space, there are many ways to choose primitive reciprocal lattice vectors that form the same reciprocal lattice. In the example
above we could just as well use

(− ^)
4π 3 1 4π
b1 = x
^+ y and b2 = − y
^.
a 3 2 2 a 3

There is however only one choice that satis?es ai ⋅ bj = 2πδij .

Constructing a 3D reciprocal lattice

Let us now consider a more involved example of the 3D lattice. The explicit expression for the reciprocal lattice vectors in terms of their
real-space counterparts is:

2π(a2 × a3 )
b1 =
a1 ⋅ (a2 × a3 )

2π(a3 × a1 )
b2 =
a1 ⋅ (a2 × a3 )

2π(a1 × a2 )
b3 =
a1 ⋅ (a2 × a3 )

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Note that the denominator a1 ⋅ (a2 × a3 ) is the volume V of the unit cell spanned by the lattice vectors a1 , a2 and a3 .

The reciprocal lattice as a Fourier transform

One can also think of the reciprocal lattice as a Fourier transform of the real-space lattice. For simplicity, we illustrate this for a 1D lattice
(the same principles apply for a 3D lattice). We model the real-space lattice as a density function consisting of delta peaks:

ρ(x) = ∑ δ(x − na)

n

We take the Fourier transform of this function to ?nd:

∞ ∞
F k [ρ(x)] = ∫ dx eikx ρ(x) = ∑ ∫ dx eikx δ(x − na) = ∑ eikna
−∞ n −∞ n

This sum is non-zero only if k = 2πm/a. If we recall the beginning of the lecture, then these points correspond to reciprocal lattice
points G. Therefore, we rewrite this into the form

2π
F k [ρ(x)] = ∑ δ (k − G) .
∣a∣ m

Therefore, we see that the Fourier transform is non-zero only at reciprocal lattice points. In other words, Fourier transforming a real-
space lattice yields a reciprocal lattice! The above result generalizes directly to three dimensions:

F k [ρ(r)] = ∫ dr eik⋅r ρ(r) = ∑ δ(k − G).

G

The importance of the 1st Brillouin zone

We have now seen how the structure of the reciprocal lattice is directly determined by the structure of the real-space lattice. An
important reason to study the reciprocal lattice is that we are often interested in understanding the dispersion relation of electronic or
vibrational modes in a material. And because waves with wavevectors differing by a reciprocal lattice vector G are identical, we only
need to understand the dispersion in a single primitive unit cell of the reciprocal lattice. But what unit cell to choose? We learned that the
choice of a primitive unit cell is not unique.

A general convention in reciprocal space is to use the Wigner-Seitz cell, which is also called the 1st Brillouin zone. Because the Wigner-
Seitz cell is primitive, the 1st Brillouin zone (1BZ) contains a set of unique k-vectors. This means that any wavevector k′ outside the 1st
Brillouin zone is related to a wavevector k inside the ?rst Brillouin Zone by shifting it by a reciprocal lattice vector: k′ = k + G.

In the previous lecture we already discussed how to construct Wigner-Seitz cells. However, here is a reminder of such a cell:

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Determining crystal structures using diffraction experiments

The Laue condition

Another reason to understand the reciprocal lattice is that it manifests directly in diffraction experiments. Such experiments are some of
our most powerful tools for determining the crystal structure of materials.

In a diffraction experiment, a beam of high-energy waves or particles (e.g. X-rays, neutrons, or electrons) is directed at a material of
interest . As a result of interference, the scattered radiation pattern reveals the reciprocal lattice of the crystal. To understand how this
works, consider an incoming wave with wavevector k that scatters off two atoms separated by a lattice vector R into an outgoing wave
with wavevector k′ (see ?gure). We assume that the scattering is elastic (does not cause an energy loss), such that ∣k′ ∣ = ∣k∣.

k R k'
q q'
Dx1 Dx2
Observe that the lower ray travels a larger distance than the upper ray. This results in a phase shift Δϕ between these rays. With a bit of
geometry, we ?nd that the extra distance traveled by the lower ray relative to the upper one is

xextra = Δx1 + Δx2 = cos(θ)∣R∣ + cos(θ′ )∣R∣.

The corresponding phase difference is:

Δϕ = ∣k∣(Δx1 + Δx2 )
= ∣k∣∣R∣(cos(θ) + cos(θ′ ))
= k′ ⋅ R − k ⋅ R = (k′ − k) ⋅ R.

However, that is only a phase difference between waves scattered off of two atoms. To ?nd the outgoing wave's amplitude, we must

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sum over the scattered waves from each and every atom in the lattice:

A ∝ ∑ ei(Δϕ−ωt) = ∑ ei((k −k)⋅R−ωt) .

′

R R

This sum is non-zero if and only if the scattered waves interfere constructively, i.e., the phase difference equals 2πn, where n is an
integer. Furthermore, we know that real and reciprocal lattice vectors are related by G ⋅ R = 2πn. Therefore, we conclude that the
difference between the incoming and outgoing waves must be:

k′ − k = G.

to get constructive interference. In other words, we can only get constructive interference at very speci?c angles, as determined by the
structure of the reciprocal lattice. This requirement is known as the Laue condition. As a result, the interference pattern produced in
diffraction experiments is a direct measurement of the reciprocal lattice!

The structure factor

Above we assumed that the unit cell contains only a single atom. What if the basis contains more atoms though? In the ?gure below we
show a simple lattice which contains multiple atoms in the unit cell. Note, the unit cell does not have to be primitive!

Let R be the lattice and let R + rj be the location of the atoms in the unit cell. The distance rj is taken with respect to lattice point
from which we construct the unit cell. Similar to before, we calculate the amplitude of the scattered wave. However, now there are
multiple atoms in the unit cell and each of these atoms acquires a phase shift of its own. In order to keep track of the atoms, we de?ne
rj to be the location of atom j in the unit cell. The distance rj is de?ned with respect to the lattice point from which we construct the
unit cell. In order to calculate the amplitude of the scattered wave, we must sum not only over all the lattice points but also over the
atoms in a single unit cell:

A ∝ ∑ ∑ fj ei(G⋅(R+rj )−ωt)
R j

= ∑e i(G⋅R−ωt)
∑ fj eiG⋅rj
R j

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where fj is the scattering amplitude off of a single atom, and it is called the form factor. The form factor mainly depends on the
chemical element, nature of the scattered wave, and ?ner details like the electrical environment of the atom. The ?rst part of the
equation above is the familiar Laue condition, and it requires that the scattered wave satis?es the Laue condition. The second part gives
the amplitude of the scattered wave, and it is called the structure factor:

S(G) = ∑ fj eiG⋅rj .
j

In diffraction experiments, the intensity of the scattered wave is I ∝ A2 Therefore, the intensity of a scattered wave depends on the
structure factor I ∝ S(G)2 . Because the structure factor depends on the form factors and the positions of the basis atoms, by
studying the visibility of different diffraction peaks we may learn the locations of atoms within the unit cell.

The Laue condition and structure factor for non-primitive unit cells

Laue conditions allow scattering as long as the scattering wave vector is a reciprocal lattice vector. However if we consider a non-
primitive unit cell of the direct lattice, the reciprocal lattice contains more lattice points, seemingly leading to additional interference
peaks. Computing the structure factor allows us to resolve this apparent contradiction.

Calculate the structure factor in which there is a single atom in the unit cell, which is located at the lattice point. Do any
diffraction peaks dissapear?

r1 = (0, 0, 0) → S = f1 . In this case, each reciprocal lattice point gives one interference peak, none of which are absent.

As a demonstration of how it happens, let us compute the structure factor of the FCC lattice using the conventional unit cell in the real
space.

The basis of the conventional FCC unit cell contains four identical atoms. With respect to the reference lattice point, these attoms are
located at

r1 = (0, 0, 0)
1
r2 = (a1 + a2 )
2
1
r3 = (a2 + a3 )
2
1
r4 = (a3 + a1 ),
2

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with f1 = f2 = f3 = f4 ≡ f . Let the reciprocal lattice be described by G = hb1 + kb2 + lb3 , where h, k and l are integers. Using
the basis described above and the reciprocal lattice, we calculate the structure factor:

S = f (eiG⋅r1 + eiG⋅r2 + eiG⋅r3 + eiG⋅r4 )

= f (1 + ei(hb1 ⋅a1 +kb2 ⋅a2 )/2 + ei(kb2 ⋅a2 +lb3 ⋅a3 )/2 + ei(hb1 ⋅a1 +lb3 ⋅a3 )/2 )

= f (1 + eiπ(h+k) + eiπ(k+l) + eiπ(h+l) ) .

Because h, k and l are integers, all exponents are either +1 or −1, and the interference is only present if

S={
4f , if h, k, and l are all even or odd,
0, in all other cases.

We now see that the reciprocal lattice points with nonzero amplitude exactly form the reciprocal lattice of the FCC lattice.

Powder diffraction

The easiest way to do diffraction measurements is to take a crystal, shoot an X-ray beam through it and measure the direction of
outgoing waves. However growing a single crystal may be hard because many materials are polycrystalline

A simple alternative is to perform powder diffraction. Crushing the crystal into a powder results in many small crystallites that are
oriented in random directions. This improves the chances of ful?lling the Laue condition for a ?xed direction incoming beam. The
experiment is illustrated in the ?gure below. The result is that the diffracted beam exits the sample via concentric circles at discrete
deEection angles 2θ .

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To deduce the values of θ of a speci?c crystal, let us put the Laue condition into a more practical form. We ?rst take the modulus
squared of both sides:

2 2
∣G∣ = ∣k′ − k∣
G2 = 2k 2 − 2k′ ⋅ k,

where we used ∣k′ ∣ = ∣k∣. We then substitute the Laue condition k′ = k + G:

∣G∣2 = 2k 2 − 2 (k + G) ⋅ k
= −2G ⋅ k.

Using k ⋅ G = ∣k∣∣G∣ cos(ϕ), we obtain

∣G∣ = −2∣k∣ cos(ϕ).

Note, ϕ is the angle between the vector k and G, which is not the same as the angle between the incoming and scattered waves θ . We
are nearly there, but we are left with ?nding out the relation between ϕ and θ .

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Recall the concept of Miller planes. These are sets of planes identi?ed by their Miller indices (h, k, l) which intersect the lattice vectors
at a1 /h, a2 /k and a3 /l. It turns out that Miller planes are normal to the reciprocal lattice vector G
= hb1 + kb2 + lb3 and the
distance between subsequent Miller planes is dhkl = 2π/∣G∣ (you will derive this in today's exercise). Substituting the expression for
∣G∣ into the expression for the distance between Miller planes we get:

π
dhkl cos(ϕ) = − .
∣k∣

We know that ∣k∣ is related to the wavelength by ∣k∣ = 2π/λ. Therefore, we can write the equation above as

2dhkl cos(ϕ) = −λ.

Lastly, we express the equation in terms of the de^ection angle through the relation ϕ = θ + π/2. With this, one can ?nally derive
Bragg's Law:

λ = 2dhkl sin(θ)

Bragg's law allows us to obtain atomic distances in the crystal dhkl through powder diffraction experiments!

Summary
We described how to construct a reciprocal lattice from a real-space lattice.

Points in reciprocal space that differ by a reciprocal lattice vector are equivalent.

Diffraction experiments reveal information about crystal structure.

Laue condition: difference between wavevectors of incoming and diffracted waves matches a reciprocal lattice vector, necessary
for constructive interference.

Structure factor: describes the contribution of the atoms in a unit cell to the diffraction pattern.

Powder diffraction and relating its experimental results to the crystal structure via Bragg's law.

Exercises
Warm up exercises*

1. Study the 1D phonon dispersion relation that was plotted in the Tight-binding model lecture. Identify the reciprocal lattice points and
the ?rst Brillouin zone. Con?rm that the ?rst Brillouin zone is the Wigner Seitz unit cell of the reciprocal lattice.

2. Use the scalar triple product and the de?nitions of the 3D reciprocal lattice vectors given in the lecture to calculate a1 ⋅ b1 and a2 ⋅
b1 . Discuss if the result is as expected.
3. Why is the amplitude of a scattered wave zero if k′ −k
= G?
4. Suppose we have a unit cell with a single atom in it. Can any intensity peaks dissapear as a result of the structure factor?

5. Can increasing the unit cell in real space introduce new diffraction peaks due to reciprocal lattice having more points?

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Exercise 1*: The reciprocal lattice of the bcc and fcc lattices

In this lecture, we studied how to construct the reciprocal lattice from a real-space lattice. We will now zoom in the properties of the fcc
and bcc lattices, which are two of the most common lattices encountered in crystal structures. We analyze the reciprocal lattices and
the shape of the ?rst Brillouin zone. This helps us understanding e.g. the periodicity of 3D band structures and the Fermi surface
database shown in the Attic.

We consider a bcc lattice of which the conventional unit cell has a side length a and volume V = a3 .

1. Write down the primitive lattice vectors of the BCC lattice. Calculate the volume of the primitive unit cell. Is the volume the expected
fraction of V ?

2. Calculate the reciprocal lattice vectors associated with the primitive lattice vectors you found in the previous subquestion.

3. Sketch the reciprocal lattice. Which type of lattice is it? What is the volume of its conventional unit cell?

4. Describe the shape of the 1st Brillouin zone. How many sides does it have? (Note that the Brillouin zones are sketched in the Fermi
surface periodic table in the Attic). Calculate the volume of the 1st Brillouin zone and check if it is the expected fraction of the
volume you found in the previous subquestion.

5. Based on the insight gained in this question, argue what lattice is the reciprocal lattice of the fcc lattice.

Exercise 2: Miller planes and reciprocal lattice vectors

Miller indices are central to the description of the various planes in crystals. In this question we will analyze the Miller indices and their
associated reciprocal lattice vectors, and show that the distance between Miller planes follows from the length of these vectors. We
also highlight the convenience of using the conventional unit cell for describing cubic crystal structures.

Consider a family of Miller planes (hkl) in a crystal.

1. Prove that the reciprocal lattice vector G = hb1 + kb2 + lb3 is perpendicular to the Miller plane (hkl).

Hint

Choose two vectors that lie within the Miller plane and are not parallel to each other.

2. Show that the distance between two adjacent Miller planes (hkl) is d = 2π/∣Gmin ∣, where Gmin is the shortest reciprocal lattice
vector perpendicular to these Miller planes.

3. In exercise 1, you derived the reciprocal lattice vectors of the BCC lattice from a set of primitive lattice vectors. Use these vectors to
?nd the family of Miller planes that has the highest density of lattice points ρ. Use that ρ = d/V , where V is the volume of the
primitive unit cell and d is the distance between adjacent planes derived in the previous subquestion. Formulate the Miller plane
indices with respect to the primitive lattice vectors.

4. Make a sketch of the BCC structure and identify a Miller plane with the highest density of lattice points. Hint: it may help to make a
sketch of the projections of the real-space lattice vectors {ai } onto the xy plane to identify which plane the Miller indices
correspond to.

5. For cubic crystal structures, the interpretation of Miller indices strongly simpli?es by using the lattice vectors of the conventional
instead of a primitive unit cell. However, when doing so not all reciprocal lattice vectors correspond to a family of lattice planes. The
reason is that such a family, by de?nition, must contain all lattice points.

Consider the reciprocal lattice vector G

= hb1 + kb2 + lb3 , constructed from the conventional unit cell, such that b1 =
2π/ax
^, b2 = 2π/ay
^, b3 = 2π/a^
z. Do the indices (hkl) = (100) correspond to a family of lattice planes? And (200)?. Discuss
why (not).

b. As in the previous subquestion, here we still consider the reciprocal lattice constructed from the conventional unit cell. It turns out
that, to understand which sets of (hkl) indices can describe families of lattice planes, we can use the structure factor. Calculate (or
recall from a previous question) the structure factor for the BCC lattice and discuss which sets of (hkl) indices describe Miller

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recall from a previous question) the structure factor for the BCC lattice and discuss which sets of (hkl) indices describe Miller
planes. From this, identify the Miller planes with the highest density of lattice points and check if you got the same result as in
subquestion 4.

Exercise 3: X-ray scattering in 2D

(adapted from ex 14.1 and ex 14.3 of "The Oxford Solid State Basics" by S.Simon)

Using x-ray scattering, we can infer information on the crystal structure of a material. Here we visualize the geometry of this procedure
by analyzing an elementary 2D crystal structure.

= d1 x
^ and a2 = d2 y
Consider a two-dimensional crystal with a rectangular lattice and primitive lattice vectors a1 ^, where d1 = 0.47
nm and d2 = 0.34 nm. We conduct an X-ray scattering experiment using monochromatic X-rays with wavelength λ = 0.166 nm. The
wavevectors of the incident and re^ected X-ray beams are k and k′ respectively.

1. Calculate the reciprocal lattice vectors and sketch both the real- and the reciprocal lattice of this crystal.

2. Consider an X-ray diffraction experiment performed on this crystal using monochromatic X-rays with wavelength λ = 0.166 nm. By
assuming elastic scattering, ?nd the magnitude k of the wavevectors of the incident and re^ected X-ray beams.

3. In the sketch of the real-space lattice of subquestion 1, indicate a (210) Miller plane. Indicatet the associated reciprocal lattice
vector G in the sketch of the reciprocal lattice. Also sketch the "scattering triangle" formed by the vectors k, k′ , and G
corresponding to diffraction from (210) planes.

4. Sketch the ?rst 5 peaks in an x-ray powder diffraction spectrum of this crystal as a function of sin 2θ , where θ is the de^ection
angle. Label the peaks according the Miller indices. Make sure you have the correct order of the peaks. Are there missing peaks
because of the structure factor?

Hint

Use the result of exercise 2 to express the distance between Miller planes in terms of the length of the reciprocal lattice vector dhkl =
2π/∣Ghkl ∣

Exercise 4: Analyzing a 3D power diffraction spectrum

In this question, we analyze the diffraction pattern we expect for an x-ray experiment on a 3D material with a BCC crystal structure.

1. Using a conventional unit cell plus a basis to construct the BCC crystal structure, calculate the structure factor S. (assume all the
atoms to be the same).

2. Which diffraction peaks are missing because of the structure factor? Discuss why they are missing in relation to the crystal
structure and the conventional unit cell.

3. How does this structure factor change if the atom in the center of the conventional unit cell has a different form factor from the
atoms at the corners?

4. A student carried out an X-ray powder diffraction experiment on chromium (Cr) which is known to have a BCC structure. The
measured spectrum is shown given below. Furthermore, the student assigned Miller indices to the peaks. Were these indices
assigned correctly? Fix any mistakes and explain your reasoning.

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5. Calculate the lattice constant a of the conventional chromium bcc unit cell. Use that the X-ray diffraction experiment was carried
out using Cu K-α (wavelength λ = 1.5406 Å) radiation.

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