Index System for Crystal Planes

(111)

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 Index System for Crystal Planes
To specify the orientation of a plane by the indices determined by the following rules:
➢ Find the intercepts on the axes in terms of the lattice constants a1, a2, a3. The axes
may be those of a primitive or nonprimitive cell.
➢ Take the reciprocals of these numbers and then reduce to three integers having the
same ratio, usually the smallest three integers. The result, enclosed in parentheses
(hkl), is called the index of the plane.
3𝑎1 , 2𝑎2 , 2𝑎3
1Τ3 , 1Τ2 , 1Τ2
2, 3, 3
Figure 13 This plane intercepts the a1, 2, 3, 3
a2, a3 axes at 3a1, 2a2, 2a3. The
reciprocals of these numbers are The
smallest three integers having the same
ratio are 2, 3, 3, and thus the indices of 2

the plane are (233).

 1 1
For the plane whose intercepts are 4, 1, 2, the reciprocals are , 1, and ;
4 2
the smallest three integers having the same ratio are (142).
For an intercept at infinity, the corresponding index is zero.

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 The indices of some important planes in a cubic crystal are
illustrated by Fig. 16.

The indices (hkl) may denote a single plane or a set of parallel planes.
If a plane cuts an axis on the negative side of the origin, the corresponding
index is negative, indicated by placing a minus sign above the index: ℎ𝑘𝑙 ത .
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 The set of cube faces is {100} = 100 , 010 , 001 , 1ത 00 , 01ത 0 , 001ത
The indices (hkl) may denote a single plane or a set of parallel planes.

The indices [uvw] of a direction in a crystal are the set of the smallest
integers that have the ratio of the components of a vector in the desired
direction, referred to the axes.

The a1 axis is the [100] direction; the –a2 axis is the 01ത 0 direction.

In cubic crystals the direction [hkl] is perpendicular to a plane (hkl) having

the same indices, but this is not generally true in other crystal systems.
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 Determination of Crystal Lattice Planes

Miller Indices (hkl):

➢ Look at plane in unit cell which does not
pass through the origin
➢ Determine length of planar intercept with
each axes (n1, n2, n3)
1 1 1
➢ Take reciprocal of a, b, c , ,
𝑛1 𝑛2 𝑛3

➢ Reduce to smallest integer value

➢ Enclose in (hkl) without commas
Any parallel planes are equivalent
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 Cubic Lattice Structures
(110) a b c
1. Intercepts 1 1 
2. Reciprocals 1/1 1/1 1/
3. Reduction 1 1 0
4. Miller Indices (110)
(200) a b c
1. Intercepts 1/2  
2. Reciprocals 1/1Τ2 1/ 1/
3. Reduction 2 0 0
4. Miller Indices (200)
(634) a b c
1. Intercepts 1/2 1 ¾
2. Reciprocals 1/1Τ2 1/1 1/3Τ4
3. Reduction 6 3 4
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4. Miller Indices (634)
012

012

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Try out……

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 Hexagonal Lattice Structure
Hexagonal lattice – requires a different system used to denote planes
The Miller’s index for hexagonal is described as (hkl) but there exist a variable i where :
i = - (h+k)
So that the index could also be written as (hkil)
Intercept on : axis a1 is n1
axis a2 is n2
axis a3 is n3
axis c is n4
Example : (101) plane
Where i = - (h+k) = -1 which gives 101ത 1
h = 1 n1 = 1
k = 0 n2 = 
i = -1 n3 = -1 (10 11) 10

l = 1 n4 = 1
Summary for Cubic and Hexagonal
Lattices

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 Distance between Planes (Lattice Spacing)
The formula of deterning lattice spacing depends on crystal structure
dhkl = interplanar distance between planes labelled by the same Miller indices
Consider case for orthogonal axes

Normal angle between normal and x-axis = 

angle between normal and y-axis = β
angle between normal and z-axis = 
x
d hkl
 intercepts of plane (hkl) with axes =
x, y and z

Visualize another plane parallel to plane P and passing through origin

dhkl = the length of the normal line drawn from origin to the plane P
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dhkl = the length of the normal line drawn from origin to the plane P
d hkl = x cos  = y cos  = z cos 
since cos 2  + cos 2  + cos 2  = 1
2
d  d  d 
2 2

  hkl  +  hkl  +  hkl  = 1

 x   y   z 
1
d hkl = 1
 1 1
2
1
 2 + 2 + 2 
x y z 
x = n1a y = n 2b z = n3c Normal
Where a, b, c are primitive translational vectors Note: for cubic system:
1 a a= b =c
h= = x
n1 x 1 d hkl


1 b d hkl = 1 d hkl =
a
k= = h l 
( )
2 2 2 2 1
k h +k +l
2 2 2 2
n2 y  2 + 2 + 2 
1 c a b c 
l= = 13

n3 z
 Simple Crystal Structures
Sodium Chloride Structure

❑ Composed of 2 interpenetrating
Na fcc lattice and Cl fcc lattice
displaced from each other by one-
half of a cube diagonal
❑ Non-Bravais lattice
❑ Bravais lattice : fcc
❑ Basis :
▪ 1 Na atom  000
111
▪ 1 Cl atom 
222
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 ▪ Coordination number – number of nearest
neighbour
▪ Each atom has 6 atoms of the opposite kind as it
neighbour
▪ Coordination number =6
▪ a = 5.63 Å
▪ Examples: LiH, KCl, PbS, AgBr, MgO, MnO, KBr

4 units of NaCl in each unit cube Crystal 𝒂 Crystal 𝒂

at positions LiH 4.08 Å AgBr 5.77 Å
111 1 1 1
MgO 4.20 PbS 5.92
Cl : , 00 , 0 0, 00
222 2 2 2 MnO 4.43 KCl 6.29
11 1 1 11 NaCl 5.63 KBr 6.59
Na : 000, 0, 0 , 0
22 2 2 22 15
Sodium chloride as the mineral halite

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Cesium Chloride Structure

Figure 18 The cesium chloride crystal structure.

The space lattice is simple cubic, and the basis
111
has one Cs+ ion at 000 and one Cl- ion at .
222

Crystal 𝒂 Crystal 𝒂
BeCu 2.70 Å LiHg 3.29 Å
AlNi 2.88 NH4Cl 3.87
CuZn 2.94 TiBr 3.97
(-brass)
CuPd 2.99 CsCl 4.11
AgMg 3.28 TiI 4.20
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 Hexagonal Close-Packed Structure (HCP)

Figure 20 The hexagonal close-packed structure. The Figure 21 The primitive cell has a1 = a2, with an
atom positions in this structure do not constitute a included angle of 120. The c axis (or a3) is normal
space lattice. The space lattice is simple hexagonal to the plane of a1 and a2. The ideal hcp structure has
with a basis of two identical atoms associated with c = 1.633 a. The two atoms of one basis are shown as
each lattice point. The lattice parameters a and c are solid circles. One atom of the basis is at the origin;
indicated, where a is in the basal plane and c is the 111
the other atom is at , which means at the position
222
magnitude of the axis a3 of Fig. 12. 2 1 1 18
𝐫= 𝐚 + 𝐚 + 𝐚
3 1 3 2 2 3
Hexagonal Close-Packed Structure (HCP)

Crystal 𝒄Τ𝒂 Crystal 𝒄 Τ𝒂

He 1.633 Co 1.622
Be 1.581 Y 1.570
Mg 1.623 Zr 1.594
Ti 1.586 Gd 1.592
Zn 1.861 Lu 1.586
Cd 1.886

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Diamond Structure

Crystal 𝒂
Carbon 3.56 Å
Si 5.43
Ge 5.65
Tin 6.46

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Cubic Zinc Sulfide (Zinc Blende) Structure

Crystal 𝒂 Crystal 𝒂
CuF 4.26 Å ZnSe 5.65 Å
SiC 4.35 GaAs 5.65
CuCl 5.41 AlAs 5.66
ZnS 5.41 CdS 5.82
AlP 5.45 InSb 6.46
GaP 5.45 AgI 6.47

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 Close-Packed Structures
Close-Packed Structure

BCC CCP HCP

(FCC) 22
 Close-packed Structures FCC and HCP
(3D Top View)

HCP: ABABAB…
FCC: ABCABCABC…
➢ Both FCC and HCP crystal structures have atomic packing factors of 0.74
(maximum possible value)
➢ Both FCC and HCP crystal structures may be generated by the stacking of
close-packed planes
➢ The difference between the two structures is in the stacking sequence
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 Stacking Sequence Stacking Sequence
ABABAB... ABCABCABC
(2D Cross Sectional View)

HCP FCC
✓ Third plane is placed directly ✓ Third plane is placed above the “holes” of the
above the first plane of atoms first plane not covered by the second
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plane
Stacking Arrangements (3D Cross Sectional View)

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Stacking Arrangements (3D Angle View)

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 Try out……
Cu and Zn both are transition metals with their atomic numbers of 29
and 30 respectively. They have very closed respective atomic weight
numbers of 63.546 and 65.38 g/mol. However, very difference in their
density values (Cu = 8.96 and Zn = 7.14 g/cm3). Describe their
stacking arrangement of close-packed structures (Cu is ccp and Zn is
hcp crystal structures).

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 Try out……

1. Show for the hcp structure, the basis has two atoms: (1) one is at the
origin, and (2) the other is at the position of 2/3a1 + 1/3a2 + 1/2a3.
2. Show that the c/a ratio for an ideal hexagonal close-packed structure
8 1Τ2
is . If c/a is significantly larger than this value, the crystal
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structure may be thought of as composed of planes of closely
packed atoms, the planes being loosely stacked.

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Direct Imaging of Atomic Structure
❑ High-Resolution Transmission Electron Microscopy
(HRTEM)
❑ Scanning Tunnelling Microscopy (STM)

10 Å

HRTEM STM 29
 Figure 25 A scanning tunneling
microscope image of atoms on a
(111) surface of fcc platinum at 4 K.
The nearest-neighbor spacing is
2.78 Å. (Photo courtesy of D. M.
Eigler, IBM Research Division.)

The STM image below shows the direction of

standing-wave patterns in the local density of states of
the Cu(111) surface. These spatial oscillations are
quantum-mechanical interference patterns caused by
scattering of the two-dimensional electron gas off the
Fe atoms and point defects.
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 Non-ideal Crystal Structures
▪ But no general proof has been given that the ideal crystal is the
state of minimum energy of identical atoms at absolute zero. At
finite temperatures this is not likely to be true. Many structures
that occur in nature are not entirely periodic, for example
quasicrystals (Al0.86Mn0.14)
High Resolution Transmission
Electron Micrograph (left) showing
structure of the natural quasicrystal,
compared to a Penrose tile pattern
(right)

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Random Stacking and Polytypism
Structures are known in which the stacking sequence of close-
packed planes is random. This is known as random stacking and
may be thought of as crystalline in two dimensions and noncrystalline
or glasslike in the third.

Polytypism is characterized by a stacking sequence with a long repeat

unit along the stacking axis. The best known example is zinc sulfide,
ZnS, in which more than 150 polytypes have been identified, with the
longest periodicity being 360 layers.

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Another example is silicon carbide, SiC, which occurs with more than 45
stacking sequences of the close-packed layers. The polytype of SiC
known as 393R has a primitive cell with a = 3.079 Å and c = 989.6 Å.
The longest primitive cell observed for SiC has a repeat distance of 594
layers. A given sequence is repeated many times within a single crystal.
The mechanism that induces such long-range crystallographic order is
not a long-range force, but arises from spiral steps due to dislocations in
the growth nucleus (Chapter 20).

Figure 21 Phase contrast micrograph of a hexagonal spiral

growth pattern on a SiC crystal. The step height is 165 A.
(A. R. Verma.)

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SiC Polytypes

4” Wafer

4H-SiC

3C-SiC
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From Wikipedia, the free encyclopedia

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