Reciprocal Lattice

&
Ewald Sphere Construction

❑ Reciprocal lattice. Reciprocal Crystal.

❑ Structure factor calculations.
❑ Ewald sphere construction.
❑ Diffraction patterns.
Reciprocal Lattice and Reciprocal Crystals Why study reciprocal lattices?

❑ A crystal resides in real space. The diffraction pattern# resides in Reciprocal Space.
❑ In a diffraction experiment (e.g. powder diffraction using X-rays, selected area diffraction
in a TEM), a part of this reciprocal space is usually sampled.
❑ The diffraction pattern from a crystal (in Fraunhofer diffraction geometry), consists of a
periodic array of spots (sharp peaks of intensity).
❑ From the real lattice the reciprocal lattice can be geometrically constructed☺. The
properties of the reciprocal lattice are ‘inverse’ of the real lattice → planes ‘far away’ in the
real crystal are closer to the origin in the reciprocal lattice.
❑ As a real crystal can be thought of as decoration of a lattice with motif; a reciprocal crystal
can be visualized as a Reciprocal Lattice decorated with a motif* of Intensities.

➢ Reciprocal Crystal = Reciprocal Lattice + Intensities as Motif*
❑ The reciprocal of the ‘reciprocal lattice’ is nothing but the real lattice!
❑ Planes in real lattice become points in reciprocal lattice and vice-versa.
A motivation for constructing reciprocal lattices

❑ In diffraction patterns(Fraunhofer geometry & under conditions listed here: (e.g. SAD), planes are mapped as spo
(ideally points). This as you will remember is the Bragg’s viewpoint of diffraction. Hence, we would
like to have a construction which maps planes in a real crystal as points.
❑ Apart from the use in ‘diffraction studies’ we will see that it makes sense to use reciprocal lattice when
we are dealing with planes.
❑ The crystal ‘resides’ in Real Space, while the diffraction pattern ‘lives’ in Reciprocal Space.

❑ As the index of the plane increases 


→ the interplanar spacing decreases 

→ and ‘planes start to crowd’ in the real lattice (refer
figure). 

➢ Hence, it is a ‘nice idea’ to work in reciprocal
space (i.e. work with the reciprocal lattice),
especially when dealing with planes.

As index of the plane increases, the

interplanar spacing decreases

In the figure the axes and origin are chosen locally

 We will construct reciprocal lattices in 1D and 2D
before taking up a formal definition in 3D

Let us start with a one dimensional lattice and construct the reciprocal lattice

Real Lattice

Natura
l origin
of the r
eciproc
al lattice
O
Reciprocal Lattice

▪ The periodic array of points with lattice parameter ‘a’ is transformed to a reciprocal lattice with
periodicity of ‘1/a’.
▪ The reciprocal lattice point at a distance of 1/a from the origin (O), represents the whole set of
points (at a, 2a, 3a, 4a,….) in real space.
▪ The reciprocal lattice point at ‘2/a’ comes from a set of points with fractional lattice spacing a/2
(i.e. with periodicity of a/2). The lattice with periodicity of ‘a’ is a subset of this lattice with
periodicity of a/2.
▪ The reciprocal lattice has a natural origin (labelled ‘O’).
How is this reciprocal lattice constructed?
▪ To construct the reciprocal lattice we need not ‘go outside’ the unit cell in real space! (We already
know that all the information we need about a crystal is present within the unit cell– in conjunction with translational symmetry).

▪ Just to get a ‘feel’ for the planes we will be dealing with in the construction of 3D reciprocal
lattices, we ‘extend’ these points perpendicular to the 1D line and treat them as ‘planes’.
Note there is only one “Miller” index in 1D

▪ The plane (2) has intercept at ½, plane (3) has intercept at 1/3 etc.
One unit cell
▪ As the index of the plane increases the interplanar spacing decreases
and the first in the setgets closer to the origin (there is overall
Real Lattice crowding).
▪ What do these planes with fractional indices mean?

➢ We have already noted the answer in the topic on Miller indices
and XRD.

Note: in 1D planes are points and have Miller indices of single digit (they have been extended into the
second dimension (as lines) for better visibility and for the reason stated above).

Each one of these points

correspond to a set of
‘planes’ in real space
Note that the indices in reciprocal
space have no brackets

0
Reciprocal Lattice
Note that in reciprocal space index has
NO brackets
 What do the various points (with indices 1, 2, 3, 4… etc.) represent in real space?
ice
‘1’ represents these set of planes in reciprocal space (with interplanar spacing ‘a’) Latt
l
ca
ro
cip
Re

Real Lattice
a

Real Lattice
Re

‘4’ represents these set of planes in reciprocal space (interplanar spacing a/4)
al
La
tti
ce

‘2’ represents these set of planes in reciprocal space (interplanar spacing a/2)

Zero represents the natural origin

of the reciprocal lattice 0

Reciprocal Lattice
‘1’ represents these set of planes in reciprocal space (interplanar spacing ‘a’)

e
ttic
eal La
R
‘3’ represents these set of planes in reciprocal space (interplanar spacing a/3)
Real Lattice

Note again: in 1D planes are points and have Miller indices of single digit (they have been extended into the second dimension (as lines) for better visibility and for the reason stated before).
Now let us construct some 2D reciprocal lattices Square lattice Reciprocal Lattice

▪ The square lattice in 2D is defined by two basis vectors (a1 & a2).
▪ The planes in 2Dreal lattice become points in 2Dreciprocal lattice.
▪ E.g. the (10) plane in real space becomes the 10 point in reciprocal space.
▪ The basic vectors for the reciprocal lattice are defined by the (10) and (01) planes. I.e. the 

is the vector connecting 00 to 10 and the is the vector connecting 00 to 01.
▪ Once we have the basis vectors, we can construct the entire reciprocal lattice.
Re Each one of these points correspond to a
al
La set of ‘planes’ in real space
tti Re
ce
cip
ro
ca
lL
att
ice

g vectors connect
origin to reciprocal
lattice points

The reciprocal lattice has a natural origin!

▪ If we overlay the real and reciprocal lattices then we can see that: 11 vector in reciprocal space
is orthogonal to the (11) planes in real space.
▪ I.e. planes in real space are orthogonal to the corresponding reciprocal lattice vector.

The 11 vector in reciprocal space is :

Any general vector in a 2D reciprocal lattice is given by:

This can be generalized to 3D as:

Note that the indices corresponding to the real spaces planes; i.e. h, k & l are retained as
subscripts to the vector g in the reciprocal space.

Note that vectors in reciprocal space

Overlay of real and are perpendicular to planes in real
reciprocal lattices
space (as constructed!)
 Oblique lattice (parallogram) Re
cip
ro
ca
lL
att
ice

Re
al
La
tti
ce

The reciprocal lattice

Note that vectors in reciprocal space

are perpendicular to planes in real
space (as constructed!)
But do not measure distances from the figure!
Reciprocal Lattice (3D) Properties are reciprocal to the crystal lattice
▪ To get the reciprocal lattice in 3D, we need 3 basis vectors.
▪ These are defined using the basis vectors of the crystal as below, where V is the volume of the
unit cell.
▪ The magnitude of the reciprocal lattice basis vector is (1/corresponding interplanar spacing).
BASIS
VECTORS

The reciprocal lattice is created by interplanar spacings

Some properties of the reciprocal lattice and its relation to the real lattice
▪ A reciprocal lattice vector is ⊥ to the corresponding real
lattice plane

▪ The length of a reciprocal lattice vector is the reciprocal

of the spacing of the corresponding real lattice plane

▪ Planes in the crystal become lattice points in the reciprocal lattice 


➢ Note that this is an alternate geometrical construction of the real lattice.
▪ Reciprocal lattice point represents the orientation and spacing of a set of planes.

Notation for basis vectors

Basis vectors in real space Lattice translation vectors (UC basis vectors)
Reciprocal Lattice translation
Basis vectors in reciprocal space (lattice) vectors (UC basis vectors)
Reciprocal Crystal: basis vectors
Basis vectors in reciprocal space (crystal) of UC. New notation

General vector in real space “May be” identical to the basis

vectors of the reciprocal lattice

General vector in reciprocal space

Going from the reciprocal lattice to diffraction spots in an experiment

❑ Reciprocal lattice* is the reciprocal of a primitive lattice and is purely geometrical 


➢ does not deal with the intensities decorating the points.
Physics comes in from the following:
For non-primitive cells (• lattices with additional points) and for crystals having motifs 

❑Revision+
(• crystal = lattice + motif) the Reciprocal lattice points have to be weighed in with the
corresponding scattering power (|Fhkl|2) (Where F is the structure factor). 

➢ Some of the Reciprocal lattice points go missing (or may be scaled up or down in
intensity).

➢ Making of Reciprocal Crystal: Reciprocal lattice decorated with a motif of scattering
power (as intensities).
❑ The Ewald sphere construction further can select those points (regions of
reciprocal space), which can be observed in a diffraction experiment.
❑ The intensity actually observed in an experiment depends on the ‘detector set-up’.

* as considered here
The journey from the real lattice to the diffraction pattern Crystal = Lattice + Motif

To summarize: Real Lattice Diffraction Pattern

Decoration of the lattice with motif
Position of the diffraction spots
➢ RECIPROCAL LATTICE
Real Crystal
Purely Geometrical Construction Intensity of the diffraction spots
➢ MOTIF’ OF INTENSITIES
Reciprocal Lattice
Decoration of the reciprocal lattice with Intensities * In fact the Ewald sphere
Structure factor calculation construction selects regions
Reciprocal Crystal of the reciprocal space
(which contains the Bragg
Ewald Sphere construction diffraction pattern from the
Selection of some spots/intensities
crystal(s) and diffuse
from the reciprocal crystal* Diffraction Pattern** intensities (between the
Bragg peaks).
In crystals based on a particular lattice the intensities of
particular reflections are modified → they may even go missing
** The actual diffraction
y pattern observed in an
Position of the diffraction spots
edb Lattice
n experiment depends on
mi
Intensity of the diffraction spots eter Motif the ‘detector setup’.
d
Is
The Ewald Sphere

❑ The reciprocal crystal is a map of the crystal in

reciprocal space → but it does not tell us which
spots/reflections would be observed in an actual
experiment.
❑ The Ewald sphere construction selects those points/
regions of reciprocal space, which can be observed
in a diffraction experiment.
❑ The intensities which may be actually observed in a
diffraction experiments depends on the ‘detection
system’.
The Reciprocal Lattice & the Ewald Sphere
▪ The reciprocal lattice points are the values of momentum transfer for which the Bragg’s
equation is satisfied.
▪ For diffraction to occur the scattering vector must be equal to a reciprocal lattice vector.
▪ Geometrically ⇒ if the origin of reciprocal space is placed at the tip of ki then diffraction will
occur only for those reciprocal lattice points that lie on the surface of the Ewald sphere.
▪ Here, for illustration, we consider a 2D section thought the Ewald Sphere (the ‘Ewald Circle’).
Construction of the Ewald sphere is considered next.
Bragg’s equation revisited
This is Bragg’s equation in
reciprocal space
Rewrite

▪ Draw a circle with diameter 2/λ

▪ Construct a triangle with the diameter as the
hypotenuse and 1/dhkl as a side: ΔAOP

(any triangle inscribed in a circle with the
diameter as the hypotenuse is a right angle
triangle: ∠APO = 90°):
▪ The angle opposite the 1/d side is θhkl (from the
rewritten Bragg’s equation)
▪ Now if we overlay ‘real space’ information on the Ewald Sphere. (i.e. we are going to ‘mix-
up’ real and reciprocal space information).
▪ Assume the incident ray along AC and the diffracted ray along CP. Then automatically the
crystal will have to be considered to be located at C with an orientation such that the dhkl
planes bisect the angle OCP (∠OCP = 2θ).
▪ OP becomes the reciprocal space vector ghkl (often reciprocal space vectors are written without the ‘*’).
The Ewald Sphere construction Which leads to spheres for various hkl reflections
Crystal related information is present in the reciprocal crystal

The Ewald sphere construction generates the diffraction pattern

Chooses part of the reciprocal crystal which is observed in an experiment

Radiation related information is present in the Ewald Sphere

▪ When the Ewald Sphere (shown as circle in 2D

below) touches the reciprocal lattice point → that
reflection is observed in an experiment (41
reflection in the figure below).
▪ It is clear that the circle was drawn (w.r.t the
lattice) in such a way that it passes through 41. In
general such an intersection is not guaranteed.

The Ewald Sphere touches the

reciprocal lattice (for point 41)
⇒ Bragg’s equation is satisfied for 41
41
ΔK = K = g = Diffraction Vector
Ewald sphere → X-rays Diffraction from Al using Cu Kα radiation

Rows
Row of
of reciprocal
reciprocal lattice
lattice points
points

The 111 reflection is observed at a

smaller angle θ111 as compared to the
222 reflection

λ(Cu Kα) = 1.54 Å, 1/λ = 0.65 Å−1 (2/λ = 1.3 Å−1), aAl = 4.05 Å, d111 = 2.34 Å, 1/d111 = 0.43 Å−1
Ewald sphere → X-rays
Now consider Ewald sphere construction for two different crystals
of the same phase in a polycrystal/powder (considered next).

Click to compare them

λ(Cu Kα) = 1.54 Å, 1/λ = 0.65 Å−1 (2/λ = 1.3 Å−1), aAl = 4.05 Å, d111 = 2.34 Å, 1/d111 = 0.43 Å−1
 In the example considered previously, the Ewald circle passes through the 41 reciprocal
lattice/crystal point (Fig.1). Such an intersection is very rare. Then how do we observe
so many reflections in XRD and TEM?
❑ To increase the chance of obtaining a reflection, we can use some
methods.
a) Use a powder sample, wherein crystallites are in all random
orientations and hence each reciprocal lattice point becomes a circle
Fig.1 (in 2D) centred around the origin 00. This will ensure the existence
of a reflection (proviso Sinθ <1). This is referred to as the powder diffraction
method.
b) Rotate the crystal during XRD. This is called the rotating crystal
method.

c) Use panchromatic radiation (i.e. X-rays with a range of wavelengths). In this case the Ewald sphere
will have a range of radii and hence intersection with the reciprocal mutiple lattice points is
possible.
d) Use short wavelength radiation along with a thin sample (like in a TEM). This makes the Ewald
circle flat and each of the reciprocal lattice spots becomes a rel rod. This will help sample many
reciprocal lattice points on a single reciprocal lattice plane. Fig.2. More about how this happens in the chapter on
TEM diffraction.

Fig.2
Not to scale !