CrystallographicPoints,Directions,andPlanes.

ISSUES TO ADDRESS...
How to define points, directions, planes, as well
as linear, planar, and volume densities

Define basic terms and give examples of each:

Points (atomic positions)
Vectors (defines a particular direction - plane normal)
Miller Indices (defines a particular plane)
relation to diffraction
3-index for cubic and 4-index notation for HCP
Points,Directions,andPlanesinTermsofUnitCellVectors

All periodic unit cells may be described via

these vectors and angles, if and only if
a, b, and c define axes of a 3D coordinate system.
c
coordinate system is Right-Handed!

b
But, we can define points, directions and
planes with a triplet of numbers in units
of a, b, and c unit cell vectors.
a
For HCP we need a quad of numbers, as
we shall see.
 POINTCoordinates

To define a point within a unit cell.

Express the coordinates uvw as fractions of unit cell vectors a, b, and c
(so that the axes x, y, and z do not have to be orthogonal).

pt. coord.
pt. x (a) y (b) z (c)

c 0 0 0

1 0 0
b
1 1 1
origin
1/2 0 1/2
a
 CrystallographicDirections

Procedure:
1. Any line (or vector direction) is specified by 2 points.
c The first point is, typically, at the origin (000).

b 2. Determine length of vector projection in each of 3 axes in

a units (or fractions) of a, b, and c.
X (a), Y(b), Z(c)
1 1 0

3. Multiply or divide by a common factor to reduce the

lengths to the smallest integer values, u v w.

4. Enclose in square brackets: [u v w]: [110] direction.

5. Designate negative numbers by a bar [1 1 0]

Pronounced bar 1, bar 1, zero direction.
6. Family of [110] directions is designated as <110>.

DIRECTIONS will help define PLANES (Miller Indices or plane normal).

Self-Assessment Example 1: What is crystallographic direction?

Magnitude along
X
c Along x: 1 a

b Along y: 1 b Y
a

Along z: 1 c Z

DIRECTION = [1 1 1]
 Self-Assessment Example 2:

(a) What is the lattice point given by point P?

112

(b) What is crystallographic direction

for
the origin to P?
[1 12]

Example 3: What lattice direction does the lattice point 264 correspond?

The lattice direction [132] from the origin.

 SymmetryEquivalentDirections

Note: for some crystal structures, different

directions can be equivalent.

e.g. For cubic crystals, the directions are all

equivalent by symmetry:

[1 0 0], [ 1 0 0], [0 1 0], [0 1 0], [0 0 1], [0 0 1 ]

Families of crystallographic directions

e.g. <1 0 0>

Angled brackets denote a family of crystallographic directions.

 FamiliesandSymmetry:CubicSymmetry

z
z

(010)
Rotate 90 about z-axis
o

y
y
(100)

x
x
z
Rotate 90o about y-axis (001)

Symmetry operation can y

generate all the directions
within in a family.
Similarly for other equivalent
x directions
 DesignatingLatticePlanes

Why are planes in a lattice important?

(A) Determining crystal structure
* Diffraction methods measure the distance between parallel lattice planes of atoms.
This information is used to determine the lattice parameters in a crystal.
* Diffraction methods also measure the angles between lattice planes.

(B) Plastic deformation

* Plastic deformation in metals occurs by the slip of atoms past each other in the crystal.
* This slip tends to occur preferentially along specific crystal-dependent planes.

(C) Transport Properties

* In certain materials, atomic structure in some planes causes the transport of electrons
and/or heat to be particularly rapid in that plane, and relatively slow not in the plane.

Example: Graphite: heat conduction is more in sp2-bonded plane.

Example: YBa2Cu3O7 superconductors: Cu-O planes conduct pairs of electrons

(Cooper pairs) responsible for superconductivity, but perpendicular insulating.
+ Some lattice planes contain only Cu and O
 HowDoWeDesignateLatticePlanes?

Planes intersects axes at:

a axis at r= 2
b axis at s= 4/3
c axis at t= 1/2

How do we symbolically designate planes in a lattice?

1. Take the reciprocal of r, s, and t.

Here: 1/r = 1/2 , 1/s = 3/4 , and 1/r = 2
2. Find the least common multiple that converts all reciprocals to integers.
With LCM = 4, h = 4/r = 2 , k= 4/s = 3 , and l= 4/r = 8
3. Enclose the new triple (h,k,l) in parentheses: (238)
4. This notation is called the Miller Index.

* Note: If a plane does not intercept an axes (I.e., it is at ), then you get 0.
* Note: All parallel planes at similar staggered distances have the same Miller index.
Self-Assessment Example

What is the designation of this plane in Miller Index notation?

What is the designation of the top face of the unit cell

in Miller Index notation?
 FamiliesofLatticePlanes

Given any plane in a lattice, there is a infinite set of parallel lattice planes
(or family of planes) that are equally spaced from each other.
One of the planes in any family always passes through the origin.

The Miller indices (hkl) usually refer to the plane that

is nearest to the origin without passing through it.

You must always shift the origin or move the plane

parallel, otherwise a Miller index integer is 1/0, i.e.,!

Sometimes (hkl) will be used to refer to any other plane

in the family, or to the family taken together.

Importantly, the Miller indices (hkl) is the same vector as

the plane normal!
 CrystallographicPlanesinFCC:(100)

Distance between (100) planes d100 a

Look down this direction a
x Distance to (200) plane d200
(perpendicular to the plane) 2
CrystallographicPlanesinFCC:(110)

Distance between (110) planes

a 2
d110
2
 CrystallographicPlanesinFCC:(111)

z
Look down this direction
(perpendicular to the plane)

a 3
Distance between (111) planes d111
x 3
Note: similar to crystallographic directions, planes that are parallel to
each other, are equivalent
 ComparingDifferentCrystallographicPlanes
Distance between (110) planes
a a a 2
d110
1 12 12 0 2 2 2
1

For (220) Miller Indexed planes you are getting planes at 1/2, 1/2, .
The (110) planes are not necessarily (220) planes!

Miller Indices provide you easy

For cubic crystals: measure of distance between planes.
 DirectionsinHCPCrystals

1. To emphasize that they are equal, a and b is changed to a1 and a2.

2. The unit cell is outlined in blue.
3. A fourth axis is introduced (a3) to show symmetry.
Symmetry about c axis makes a3 equivalent to a1 and a2.
Vector addition gives a3 = ( a1 + a2).
4. This 4-coordinate system is used: [a1 a2 ( a1 + a2) c]
 DirectionsinHCPCrystals:4-index notation

Example What is 4-index notation for vector D?

Projecting the vector onto the basal plane, it lies
between a1 and a2 (vector B is projection).

Vector B = (a1 + a2), so the direction is [110] in

coordinates of [a1 a2 c], where c-intercept is 0.

In 4-index 1notation, because a3 = ( a1 + a2), the

vector B is 3 [1120] since it is 3x farther out.

a2 In 4-index notation c = [0001], which must be

[1123]
2a3 added to get D (reduced to integers) D =
Check w/ Eq. 3.7
B without 1/3
or just use Eq. 3.7
Easiest to remember: Find the coordinate axes that straddle the vector
of interest, and follow along those axes (but divide the a1, a2, a3 part of vector
by 3 because you are now three times farther out!).

Self-Assessment Test: What is vector C?

DirectionsinHCPCrystals:4-index notation

Example Check w/ Eq. 3.7: a dot-product projection in hex coords.

What is 4-index notation for vector D?

Projection of the vector D in units of [a1 a2 c] gives
u=1, v=1, and w=1. Already reduced integers.

Using Eq. 3.7:

1 1
u [2u'v'] v [2v'u'] w w'
3 3
1 1 1 1
u [2(1) 1] v [2(1) 1] w w' 1
3 3 3 3

1 12
In 4-index notation: [ 1]
333

Reduce to smallest integers: [1123]
Eq. 3.7 most trustworthy.
After some consideration, seems just using
 MillerIndicesforHCPPlanes

4-index notation is more important for planes in HCP, in order

to distinguish similar planes rotated by 120o.
As soon as you see [1100], you will know
that it is HCP, and not [110] cubic!
t
Find Miller Indices for HCP:
1. Find the intercepts, r and s, of the plane with any two
of the basal plane axes (a1, a2, or a3), as well as the
intercept, t, with the c axes.
2. Get reciprocals 1/r, 1/s, and 1/t.
3. Convert reciprocals to smallest integers in same ratios.
4. Get h, k, i , l via relation i = - (h+k), where h is
r s associated with a1, k with a2, i with a3, and l with c.
5. Enclose 4-indices in parenthesis: (h k i l) .
 MillerIndicesforHCPPlanes

What is the Miller Index of the pink plane?

1. The planes intercept a1, a3 and c

at r=1, s=1 and t= , respectively.

1. The reciprocals are 1/r = 1, 1/s = 1, and 1/t = 0.

2. They are already smallest integers.

3. We can write (h k i l) = (1 ? 1 0).

4. Using i = - (h+k) relation, k=2.

5. Miller Index is (1210)

 Yes, Yes.we can get it without a3!

1. The planes intercept a1, a2 and c

at r=1, s=1/2 and t= , respectively.

2. The reciprocals are 1/r = 1, 1/s = 2, and 1/t = 0.

3. They are already smallest integers.

4. We can write (h k i l) = (12 ? 0)

5. Using i = - (h+k) relation, i=1.

6. Miller Index is (1210)

But note that the 4-index notation is unique.Consider all 4 intercepts:

plane intercept a1, a2, a3 and c
at 1, 1/2, 1, and , respectively.
Reciprocals are 1, 2, 1, and 0.
So, there is only 1 possible Miller Index is (1210)
 BasalPlaneinHCP

Name this plane

Parallel to a1, a2 and a3

So, h = k = i = 0
Intersects at z = 1

plane (0001)

a2

a3

a1
 AnotherPlaneinHCP

a2

+1 in a1
a3
-1 in a2
(1 1 0 0) plane
a1
h = 1, k = -1, i = -(1+-1) = 0, l = 0
 z
(1 1 1) plane of FCC

x
SAME THING!*
z (0 0 0 1) plane of HCP

a2

a3
a1
 SUMMARY

Crystal Structure can be defined by space lattice and basis atoms

(lattice decorations or motifs).

Only 14 Bravais Lattices are possible. We focus only on FCC, HCP,

and BCC, i.e., the majority in the periodic table.

We now can identify and determined: atomic positions, atomic planes

(Miller Indices), packing along directions (LD) and in planes (PD).

We now know how to determine structure mathematically.

So how to we do it experimentally? DIFFRACTION.