Point coordinates

• The position of any point located within a unit cell may be specified in terms of
its coordinates as fractional multiples of the unit cell edge lengths
• q, r, s: correspond to the distances qa, rb, and sc along axes x,y, and z,
respectively
• q, r, s: are all ≤1

Example:
locate the point having
coordinates
1/4,1,1/2

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 Point coordinates

z
• Point coordinates for unit cell
c center are

b
y
a

x
• Point coordinates for unit cell
• corner are
z 2c
•

• •
y
Translation: integer multiple of
b
lattice constants à identical
b position in another unit cell

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 Crystallographic directions

• A crystallographic direction is defined as a line between two points, or a vector

z Algorithm

1. Vector repositioned to pass

through origin.
2. Read off projections in terms of
unit cell dimensions a, b, and c
y 3. Adjust to smallest integer values
4. Enclose in square brackets, no commas
x [uvw]

ex: 1, 0, ½

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 Crystallographic directions

• For some crystals structures, several nonparallel directions with different

indices are crystallographically equivalent
• This means that the spacing of atoms along each direction is the same
• Equivalent directions are grouped into a family, annotated in angle brackets

families of directions <uvw>

Example: in cubic crystals

[100]
[010] <100>
[001]

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 Crystallographic planes: Miller indices

• Miller Indices: Reciprocals of the (three) axial intercepts for a plane,

cleared of fractions & common multiples. All parallel planes have same
Miller indices.

• Algorithm
1. Read off intercepts of plane with axes in
terms of a, b, c
2. Take reciprocals of intercepts
3. Reduce to integer values
4. Enclose in parentheses, no
commas i.e., (hkl)

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 Crystallographic planes: Miller indices
z

example a b c c
1. Intercepts
2. Reciprocals
y
3. Reduction
a b
4. Miller Indices x

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 Crystallographic planes: family of planes
• Packing density of atoms in different planes (or their relative spacing in different directions)
has profound influence on the behavior of crystals
• For example: cleavage, grain boundary configuration, plastic deformation, index of
refraction (birefringence)…
• As an example, let’s calculate packing density for a simple cubic crystal for the following
planes.
• What are the families of planes?

Family of Planes {hkl}

Ex: {100} = (100), (010), (001), (100), (010), (001) 19
 Reciprocal space

• Less familiar but extremely useful in materials science and engineering and
other fields is reciprocal space in which dimensions are given in (length)-1.
• One reason that reciprocal space is so useful is that it provides a natural way
to portray diffraction phenomena.
• In MSE diffraction experiments are by far the most useful for determining the
structure of materials (both crystalline and noncrystalline).

• Given basis vectors of a real-space lattice a1, a2, and a3, basis vectors for
the reciprocal lattice a1*, a2*, and a3* are defined as:

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 Reciprocal space

*
0,i ≠ j
a i ⋅ a = δij =
j
1,i = j

Basis vectors of the reciprocal space:

a2 × a3
* * a 3 × a1 * a1 × a 2
a = 1 a =
2 a =
3
V V V

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 Lecture 5 keywords

Keywords:

23
 Vectors in reciprocal space

Reciprocal vectors – what do they represent? What can we do with them?

25
Vectors in reciprocal space

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 Crystallography in 2 dimensions

• Note that the choice of basis vectors is not unique for a given structure
• By convention, t1 is the shortest lattice translation
• t2 is next-to-shortest (and the angle between t1 and t2 is between 90°
and 180°)

2
 Real vs. reciprocal space

The main question we are asking:

• If we have a crystalline material, how do we describe
its structure?
• The main goal is to define a lattice that describes
position of all atoms and their symmetry

1. Direct space: direct lattice described by basis

vectors a1, a2, and a3

2. Reciprocal space: reciprocal lattice described

by basis vectors a1*, a2*, and a3*
 Summary: real space

• Real space refers to our familiar world in which a collection of objects may be
specified in terms of position, orientation, and size.
• The dimensions of real space are length.
• Summary of what we have learned about crystallography in real space:

4
 Reciprocal space

Definition:

From this we get:

And the units are:

5
 Your answers:

Dimensions are given in units of 1/length

radians/cm
They use the basic units of a single unit crystal structure

Unitless- they're the inverse of the intercept, and that itself has no units.

They are in terms of a unit vector that runs along the length of the crystal

spatial frequency (Hertz?)

6
 Vectors in reciprocal space

Reciprocal vectors – what do they represent? What can we do with them?

7
Vectors in reciprocal space

8
Crystallographic planes: family of planes

9
 Vectors in reciprocal space

Each plane in real space can be presented as a point in the reciprocal space!

http://www.mete.metu.edu.tr/pages/tem/TEMtext/reclat-s.gif 10
 Reciprocal space

• Reciprocal space gives us a method for picturing the

geometry of diffraction – how it will vary with the
orientation and and physical characteristic of the material
11
 Vectors in reciprocal space

• Plot the real and reciprocal lattices for an orthorhombic crystal

• Discuss relative orientation and length of g100 and g200 vectors

(100)

12