Lecture 01 A

Crystal Structure Continued!
NOTE!!
Much of the discussion & many figures in what follows was\
constructed from lectures posted on the web by Prof. Beire
GNL in Turkey. She has done an excellent job of covering
many details of crystallography & she illustrates her topics with
many very nice pictures of lattice structures. Her lectures on this
are posted Here:
http://www1.gantep.edu.tr/~bgonul/dersnotlari/.
Her homepage is Here: http://www1.gantep.edu.tr/~bgonul/.
Crystal Lattices
Bravais Lattices
Non-Bravais Lattices
(BL)
(non-BL)
All atoms are the same kind

All lattice points are equivalent
Atoms are of different kinds.

Some
lattice
arent
equivalent.
Atoms
are ofpoints
different
kinds.
Some
A combination
2 or
more BL
lattice
points areofnot
equivalent.
22ddexamples
examples
Lattice Translation Vectors

In General
Mathematically, a lattice is defined by 3 vectors called
Primitive Lattice Vectors

a1, a2, a3 are 3d vectors which depend on the geometry.
Once a1, a2, a3 are specified, the
Primitive Lattice Structure

is known.
The infinite lattice is generated by translating through a
Direct Lattice Vector: T = n1a1 + n2a2 + n3a3

n1,n2,n3 are integers. T generates the lattice points. Each lattice
point corresponds to a set of integers (n1,n2,n3).
2 Dimensional Lattice Translation Vectors

Consider a 2-dimensional lattice (figure). Define the
2 Dimensional Translation Vector
Rn n1a + n2b
(Sorry for the notation change!!)

a & b are 2 d Primitive Lattice Vectors, n1, n2 are integers.
Once a & b are specified by the lattice
geometry & an origin is chosen, all
symmetrically equivalent points in the
lattice are determined by the
translation vector Rn. That is, the
lattice has translational symmetry.
Note that the choice of Primitive
Lattice vectors is not unique! So,
Point D(n1, n2) = (0,2)
one could equally well take vectors a
Point F(n1, n2) = (0,-1) & b' as primitive lattice vectors.
The Basis
(or basis set)
The set of atoms which, when placed at each

lattice point, generates the Crystal Structure.
Crystal Structure
Primitive Lattice + Basis
Translate the basis through all possible lattice vectors
T = n 1 a1 + n 2 a2 + n 3a 3
to get the Crystal Structure or the
DIRECT LATTICE
The periodic lattice symmetry is such that the

atomic arrangement looks the same from an arbitrary
vector position r as when viewed from the point
r' = r + T
(1)
where T is the translation vector for the lattice:
T = n 1 a 1 + n2 a 2 + n 3 a 3
Mathematically, the lattice & the vectors a1,a2,a3 are
Primitive
if any 2 points r & r' always satisfy (1) with a
suitable choice of integers n1,n2,n3.
In 3 dimensions, no 2 of the 3 primitive lattice vectors a1,a2,a3

can be along the same line. But,
Dont think of a1,a2,a3 as a mutually orthogonal

set!
Usually, they are neither mutually perpendicular
nor all the same length!
For examples, see Fig. 3a (2 dimensions):
The Primitive Lattice Vectors a1,a2,a3 arent

necessarily a mutually orthogonal set!
Usually
they are neither mutually perpendicular nor

all the same length!
For examples, see Fig. 3b (3 dimensions):
Crystal Lattice Types

Bravais Lattice
An infinite array of discrete points with an

arrangement & orientation that appears exactly the
same, from whichever of the points the array is viewed.
A Bravais Lattice is invariant under a translation
T = n1a1 + n2a2 + n3a3
Nb film
Non-Bravais Lattices
In a Bravais Lattice, not only the atomic
arrangement but also the orientations must appear
exactly the same from every lattice point.
2 Dimensional Honeycomb Lattice
The red dots each have a neighbor to
the immediate left. The blue dot has
a neighbor to its right. The red (&
blue) sides are equivalent & have
the same appearance. But, the red
& blue dots are not equivalent. If
the blue side is rotated through 180 the Honeycomb Lattice

lattice is invariant.
The Honeycomb Lattice is

NOT a Bravais Lattice!!
It can be shown that, in 2 Dimensions, there are
Five (5) & ONLY Five Bravais Lattices!
2-Dimensional Unit Cells
Unit Cell The Smallest Component
of the crystal (group of atoms, ions or molecules),

which, when stacked together with pure
translational repetition, reproduces the whole
crystal.
b
Unit Cell The Smallest Component
of the crystal (group of atoms, ions or molecules),

which, when stacked together with pure
translational repetition, reproduces the whole crystal.
Note that the choice of unit cell is not unique!
S
S
S

Artificial Example: NaCl
Lattice points are points with

identical environments.
2-Dimensional Unit Cells: NaCl

Note that the choice of origin is arbitrary!
the lattice points need not be atoms, but
The unit cell size must always be the same.

These are also unit cells!
It doesnt matter if the origin is at Na or Cl!

These are also unit cells.
The origin does not have to be on an atom!
These are NOT unit cells!

Empty space is not allowed!
In 2 dimensions, these are unit cells.

In 3 dimensions, they would not be.

Why can't the blue triangle be a unit cell?
Example: 2 Dimensional, Periodic Art!

A Painting by
Dutch Artist Maurits Cornelis Escher (1898-1972)

Escher was famous for
his so called impossible
structures, such as
Ascending &
Descending, Relativity,..
Can you find the Unit Cell in this painting?
3-Dimensional
Unit Cells

3 Common Unit Cells with Cubic Symmetry
Simple
SimpleCubic
Cubic Body
BodyCentered
Centered
(SC)
Cubic
(SC)
Cubic(BCC)
(BCC)
Face
FaceCentered
Centered
Cubic
Cubic(FCC)
(FCC)
Conventional & Primitive Unit Cells

Unt Cell Types
Primitive
A single lattice point per cell
The smallest area in 2 dimensions, or
The smallest volume in 3 dimensions
Simple Cubic (SC)

Conventional Cell =
Primitive cell
Conventional
(Non-primitive)
More than one lattice point per cell
Volume (area) = integer multiple of
that for primitive cell
Body Centered Cubic (BCC)

Conventional Cell
Primitive cell
Face Centered Cubic (FCC) Structure
Conventional Unit Cells
A Conventional Unit Cell just fills space when

translated through a subset of Bravais lattice vectors.
The conventional unit cell is larger than the primitive
cell, but with the full symmetry of the Bravais lattice.
The size of the conventional cell is given by the lattice
constant a.
FCC Bravais Lattice
The full cube is the

Conventional Unit
Cell for the FCC
Lattice

Face Centered Cubic Lattice
Primitive Unit Cell
Primitive Lattice
(Shaded)
Vectors
Lattice
Constant
a1 = ()a(1,1,0)
a2 = ()a(0,1,1)
a3 = ()a(1,0,1)
Conventional Unit Cell
(Full Cube)
Note that the ais are
NOT Mutually
Orthogonal!
Elements That Form Solids

with the FCC Structure
Body Centered Cubic (BCC) Structure
Body Centered Cubic Lattice

Primitive Unit Cell
Primitive Lattice
Vectors
a1 = ()a(1,1,-1)
a2 = ()a(-1,1,1)
Lattice
Constant a3 = ()a(1,-1,1)
Note that the ais are
Conventional Unit Cell

(Full Cube)
NOT mutually
orthogonal!
Elements That Form Solids

with the BCC Structure
Cubic Lattices
Simple Cubic (SC)
Primitive Cell = Conventional Cell
a
b
Fractional coordinates of lattice points:

000, 100, 010, 001, 110,101, 011, 111
Body Centered Cubic (BCC)
Primitive Cell Conventional Cell
b
c
a
Fractional coordinates of the lattice points in

the conventional cell:
000,100, 010, 001, 110,101, 011, 111,
Primitive Cell = Rombohedron

Cubic Lattices
Face Centered Cubic (FCC)
Primitive Cell Conventional Cell
The fractional coordinates of lattice

points in the conventional cell are:
000,100, 010, 001,

110,101, 011, 111,
0, 0 , 0 ,
1 , 1 , 1
Simple Hexagonal Bravais Lattice

Points of the Primitive Cell
Hexagonal Bravais
Lattice
Primitive Cell =
Conventional Cell
120 o
Fractional coordinates of lattice

points in conventional cell:
100, 010, 110, 101,

011, 111, 000, 001
Hexagonal Close Packed (HCP) Lattice:

A Simple Hexagonal Bravais Lattice
with a 2 Atom Basis
The HCP lattice is not a

Bravais lattice, because the
orientation of the environment
of a point varies from layer to
layer along the c-axis.
General Unit Cell Discussion

For any lattice, the unit cell &,
thus, the entire lattice, is
UNIQUELY determined by 6
constants (figure):
a, b, c, , and
which depend on lattice geometry.
As well see, we sometimes want to

calculate the number of atoms in a unit
cell. To do this, imagine stacking hard
spheres centered at each lattice point &
just touching each neighboring sphere.
Then, for the cubic lattices, only 1/8 of each

lattice point in a unit cell assigned to that
cell. In the cubic lattice in the figure,
Each unit cell is associated with
(8) (1/8) = 1 lattice point.
Primitive Unit Cells & Primitive Lattice Vectors

In general, a Primitive Unit
Cell is determined by the
parallelepiped formed by the

Primitive Vectors a1 ,a2, & a3
such that there is no cell of
smaller volume that can be
The Primitive Unit
used as a building block for
Cell volume can be
the crystal structure.
found by vector
As weve discussed, a
manipulation:
Primitive Unit Cell can be
V = a1(a2 a3)
repeated to fill space by
periodic repetition of it
For the cubic unit cell
through the translation vectors
in the figure, V = a3
T = n1a1 + n2a2 + n3a3.
Primitive Unit Cells

Note that, by definition, the Primitive Unit Cell must
contain ONLY ONE lattice point.
There can be different choices for the Primitive Lattice
Vectors, but the Primitive Cell volume must be
independent of that choice.
A 2 Dimensional
Example!
P = Primitive Unit Cell
NP = Non-Primitive
Unit Cell

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Crystal Structure Continued!

All atoms are the same kind

Atoms are of different kinds.

Lattice Translation Vectors

Primitive Lattice Vectors

Once a1, a2, a3 are specified, the

Primitive Lattice Structure

Direct Lattice Vector: T = n1a1 + n2a2 + n3a3

2 Dimensional Lattice Translation Vectors

2 Dimensional Translation Vector

(Sorry for the notation change!!)

The set of atoms which, when placed at each

The periodic lattice symmetry is such that the

where T is the translation vector for the lattice:

In 3 dimensions, no 2 of the 3 primitive lattice vectors a1,a2,a3

Dont think of a1,a2,a3 as a mutually orthogonal

The Primitive Lattice Vectors a1,a2,a3 arent

they are neither mutually perpendicular nor

Crystal Lattice Types

An infinite array of discrete points with an

A Bravais Lattice is invariant under a translation

T = n1a1 + n2a2 + n3a3

the blue side is rotated through 180 the Honeycomb Lattice

The Honeycomb Lattice is

It can be shown that, in 2 Dimensions, there are

Five (5) & ONLY Five Bravais Lattices!

2-Dimensional Unit Cells

Unit Cell The Smallest Component

of the crystal (group of atoms, ions or molecules),

Unit Cell The Smallest Component

of the crystal (group of atoms, ions or molecules),

Note that the choice of unit cell is not unique!

2-Dimensional Unit Cells

Lattice points are points with

2-Dimensional Unit Cells: NaCl

2-Dimensional Unit Cells: NaCl

2-Dimensional Unit Cells: NaCl

2-Dimensional Unit Cells: NaCl

These are NOT unit cells!

2-Dimensional Unit Cells: NaCl

In 2 dimensions, these are unit cells.

2-Dimensional Unit Cells

Example: 2 Dimensional, Periodic Art!

Dutch Artist Maurits Cornelis Escher (1898-1972)

Can you find the Unit Cell in this painting?

3-Dimensional Unit Cells

Conventional & Primitive Unit Cells

Simple Cubic (SC)

Body Centered Cubic (BCC)

Face Centered Cubic (FCC) Structure

Conventional Unit Cells

A Conventional Unit Cell just fills space when

The full cube is the

Conventional & Primitive Unit Cells

Note that the ais are

Elements That Form Solids

Body Centered Cubic (BCC) Structure

Conventional & Primitive Unit Cells

Body Centered Cubic Lattice