Crystal

Structure
 Outlines
Crystal Structure:
1. Introduction
2. Lattices and Unit Cells
3. Close-packed Structure.
4. Cubic Structure
5. Hexagonal close-packed Structure
6. Coordination Number and Ionic Radii
7. Crystal systems and Bravais lattice
8. Wigner-Seitz Unit Cell
9. Lattice Planes and Miller Indices
Introduction
 Introduction to crystal structure

Materials

Crystalline Materials Noncrystalline materials

Atoms pack in periodic, 3D arrays Atoms have no periodic packing

"Amorphous" = Noncrystalline
 Energy and Packing
• Non dense, random packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

• Dense, ordered packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

Dense, ordered packed structures tend to have lower energies.

 Introduction to crystal structure

□ Crystallography isthe branch of science that deals with the

geometric descriptionof crystals and their internal arrangements. It
is the science of crystals and the mathematics used to describe
them.
□ In crystallography, crystal structure is a description of the ordered
arrangement of atoms, ions or molecules in a crystalline material.
Ordered structures occur from the intrinsic nature of the constituent
particles to form symmetric patterns that is repeated along the
principal directions of three-dimensional space in matter.
□ An ideal crystal is constructed by the infinite repetition of identical
groups of atoms. A group is called the basis. The set of
mathematical points at which the basis is attached, is called the
lattice.
□ The crystal is made by adding the basis to the lattice points.
 Introduction to crystal structure
□ The basis is a group of atoms (which may be contain only one
atom), that occupy an identical points in the lattice to form the
crystal, every basis in a given crystal is identical to every other in
composition, arrangement, and orientation

Basis
Space lattice (atoms) Crystal structure
Lattice and
Unit Cell
 Lattice and Unit Cell
□ The smallest group of particles in the material that constitutes the repeating
pattern is the unit cell of the structure. The unit cell completely defines the
symmetry and structure of the entire crystal lattice, which is built up by
repetitive translation of the unit cell along its principal axes.
□ The lattice in three dimensions may be defined by three translation vectors ,
or sometimes .
□ The lengths of the principal axes, or edges, of the unit cell and the angles
between them are the lattice constants, also called lattice parameters.

𝑎3 𝑎2
𝑎1
 Lattice and Unit Cell
□ A Lattice is an infinite set of points defined by
integer sums of a set of linearly independent 𝑎
primitive basis vectors.
□ For example, in two dimensions, the lattice
points are described as 𝑅=𝑛𝑎

□ with and being the primitive basis vectors and

and being integers.
□ In three dimensions points of a lattice are
analogously indexed by three integers 𝑅[ 3,5 ] =3 𝑎 +5 b

□ Note that in 1D, the lattice points is given by

𝑏
□ with is an integer. 𝑎
 Lattice and Unit Cell in 2D
□ A unit cell is the elementary building block of the periodic crystal, and it is a
region of space, such that when many identical unit cells are stacked
together, it tiles (completely fills) all of space and reconstructs the full crystal
structure.
□ Primitive unit cell is a unit cell that contains exactly one lattice point.
□ Conventional unit cell ‫وحدة ا!!لخلية ا!!لمأ!!لوفة‬:
For each particular lattice, a conventional
cell has been chosen on a case-by-case
basis ‫ على= أ=ساسك=لح=ا==لة على= ح=دة‬by
crystallographers based on convenience
of calculation‫ مالئمة ا==لحسابات‬. These
conventional cells may have additional
lattice points located in the middle of the
faces or body of the unit cell. The number
of lattice points, as well as the volume, of
the conventional cell is an integer multiple
(2, 3, or 4) of that of the primitive cell.
 Lattice and Unit Cell in 2D

Unit Cell Types

Conventional
Primitive
(non primitive)

A single lattice point per cell More than one lattice point per cell
The smallest area in 2 dimensions, or Volume (area) = integer multiple of
The smallest volume in 3 dimensions that for primitive cell

Simple Cubic (SC) Body Centered Cubic (BCC)

Conventional Cell = Primitive cell Conventional Cell ≠ Primitive cell
 Lattice and Unit Cell in 2D
□ To count the number of lattice points in the unit cell, we look for where the
lattice points live (e.g., at the corners, or edges) of the cells.
□ When a lattice point is on the boundary of the unit cell, it should only be
counted fractionally depending on what fraction of the point is actually in the
cell.
□ Ex: in two dimensions;
□ No. of lattice points

□ No. of lattice points

□ No. of lattice points

□ No. of lattice points

 Lattice and Unit Cell in 2D
□ The figure shows a periodic structure in two
dimension made of two types of atoms.
□ The primitive unit cell is a square with edge .
□ The position of the atoms in the primitive unit cell
are given with respect to the reference point of
the unit cell which is taken to be the lower left-
hand corner. 𝑎
□ We can describe the basis of this crystal as 𝑎 3𝑎 3𝑎 3𝑎
[ , ] [ , ]
follows: 4 4 4 4

□ Large Dark Red Atom:

𝑎 𝑎
□ Small Dark Blue Atoms: [ , ]
2 2
,, ,

𝑎 𝑎 3𝑎 𝑎
[ , ] [ , ]
4 4 4 4
[0,0]
𝑎
 Lattice and Unit Cell in 2D
□ The reference point forming the square lattice have
𝑎 3𝑎 3𝑎 3𝑎
positions [ , ] [ , ]
4 4 4 4
2 4

□ with integers 𝑎 𝑎
[ , ]
2 2
□ So that the large dark red atoms have positions
1 3
𝑎 𝑎 3𝑎 𝑎
[ , ] [ , ]
4 4 4 4
□ Whereas the small dark blue atoms have positions [𝑎𝑛 , 𝑎𝑛 ]
1 2

𝑎
 Lattice and Unit Cell in 3D
□ The unit cell is a box containing one or more
atoms arranged in three dimensions.
□ The unit cells stacked in three-
dimensional space describe the bulk
arrangement of atoms of the crystal.
□ The unit cell is represented in terms of
its lattice parameters, which are the lengths of
the cell edges () or () and the angles between
them (),
□ To represent a given vector amongst the
infinite number of possible lattice vectors in a
lattice, one writes

□ where and are integers.

 Lattice and Unit Cell in 3D
□ The simplest lattice in three dimensions is the simple cubic lattice
shown in the Fig. It is known as cubic P or cubic-primitive lattice.
□ The primitive unit cell in this case, can be taken to be single cube
which includes 1/8 of each of its eight corners.
□ In fact, real crystals of atoms are rarely simple cubic. (why?)
□ If you think of an atom as a small sphere, and if you assemble
spheres into a simple cubic lattice, you find that it is a very inefficient
way to pack the spheres together – in that you are left with a lot of
empty space in the center of the unit cells.
 Lattice and Unit Cell
Crystallographic Directions

□ The direction from point 1 to 2: z pt. 2

head
□ The coordinates of the points 1, 2 are
□ Pt. 1 : 𝑐
□ Pt. 2 :
(0,0,0 ) 𝑏 y
□ Then the vector from point 1 to 2 is
𝑎
pt. 1:
x
tail
□ Now divided by the lattice constants in each direction, we get

□ Now, Multiplying by 2 to eliminate the fraction

□ where the overbar represents a negative index

 Lattice and Unit Cell
Crystallographic Directions

□ Algorithm‫ن!!ظام! ا!!لحلول ا!!لحسابية‬ z

□ 1. Vector repositioned (if necessary) to pass
through origin.
2. Read off projections in terms of unit cell
dimensions and
3. Adjust to smallest integer values y
4. Enclose in square brackets, without commas
□ [] x

□ ex:the vector :

□ where the overbar represents a negative index

 Lattice and Unit Cell
Crystallographic Directions
□ In general, a Primitive Unit Cell is determined
by the parallelepiped ‫متوا=زيا==لسطوح‬formed by
the Primitive Vectors ,, & such that there is
no cell of smaller volumethat can be used as
a building block for the crystal structure.
□ A Primitive Unit Cell can be repeated to fill
𝑎3
space by periodic repetition of it through the
translation vectors
𝑎2
𝑎1
□ The Primitive Unit Cell volume can be found
by:

□ For the cubic unit cell in the figure,

 Lattice and Unit Cell
Crystallographic Directions for Hexagonal crystal

□ Algorithm z

□ 1. Vector repositioned (if necessary) to pass

through origin.
2. Read off projections in terms of unit cell 𝑐
dimensions
3. Adjust to smallest integer values 𝑎2
4. Enclose in square brackets, without commas
[] -
𝑎3
𝑎1
□ ex: the vector : 𝑎2
𝑎2 −𝑎 3
2
𝑎3
𝑎1
dashed red lines indicate 2
projections onto and axes
𝑎1
 Lattice and Unit Cell
Crystallographic Directions for Hexagonal crystal

□ 4 parameter Miller-Bravais lattice coordinates are related to the

direction indices (i.e., ) as follows.

𝑎2

-
𝑎3
𝑎1
Close-Packed
Structure
 Close-packed structure
□ How can we stack metal atoms to minimize empty space?

In 2-dimensions

vs.

Hexagonal Close Packing (HCP). Cubic Close Packing (CCP)

Metallic crystal structures tend to be densely packed.

 Close-packed structure
□ The structures of many metals can be described as close packed arrays of
spherical atoms. There are two alternative ways to maximize the packing
efficiency of a collection of equally sized spheres; Cubic Close Packing
(CCP), and Hexagonal Close Packing (HCP).
 Close-packed structure
□ If the close packed structures are considered as being built of layers of
spheres, then the difference between hexagonal close packing and face
centered cubic is how each layer is positioned relative to others
□ Coordination number CN‫ رقم= ا==لتناسق‬of an atom in a crystal is the number of
its near neighbors' atoms.

Primitive Body centered Face centered

CN = 6 CN = 8 CN = 12
Close-packed structure
Coordination No. for SC = 6
Close-packed structure
Coordination No. for FCC = 12
 Atomic packing factor
□ Atomic packing factor (APF), packing efficiency or packing
fraction is the fraction of volume in a crystal structure that is
occupied by constituent particles. It is a dimensionless quantity and
always less than unity. In atomic systems, by convention, the APF is
determined by assuming that atoms are rigid spheres. The radius of
the spheres is taken to be the maximal value such that the atoms do
not overlap. For one-component crystals (those that contain only
one type of particle), the packing fraction is represented
mathematically by

□ where is the number of particles in the unit cell, is the volume of

each particle, and is the volume occupied by the unit cell.
□ For one-component structures, the most dense arrangement of
atoms has an APF of about 0.74.
 Cubic
Structure
Three Common Unit Cells with Cubic
 Conventional & Primitive Unit Cells
𝑧
001 011
101 Simple Cubic (SC) Primitive Cell
111 Fractional coordinates of lattice points:
000, 100, 010, 001, 110, 101, 011, 111
000 010
𝑦
100 110
𝑥 Body Centered Cubic (BCC) Conventional Cell
Fractional coordinates of the lattice points in the
conventional cell:
½½½
000,100, 010, 001, 110,101, 011, 111, ½ ½ ½

Face Centered Cubic (FCC) Conventional Cell

Fractional coordinates of the lattice points in the
conventional cell:
000,100, 010, 001, 110,101, 011, 111, ½ ½ 0, ½ 0 ½,
0 ½ ½, ½ 1 ½, 1 ½ ½ , ½ ½ 1
½½0
 Simple Cubic Structure (SC)
□ Simple Cubic Structure (SC) is rare due to low
packing density (only Polonium Po has this
structure)
□ Ex; Polonium.
□ Coordination No. = 6
□ No. of atoms per unit cell = atom/unit cell
□ The lattice constant , = atomic radius.
□ Volume of unit cell =
 Body Centered Cubic Structure (BCC)
□ For BCC (body centered cubic), atoms
are arranged at the corners of the
cube with another atom at the cube
center. There are 2 atoms in one unit = √ 3 𝑎 𝑎
cell. 4 𝑟
□ A line that is drawn from one corner of √2 𝑎
the cube through the center and to the
other corner passes through ,
where is the radius of an atom. By
geometry, the length of the diagonal
is , then . 𝑎 𝟒𝒓
□ One can calculate the lattice
parameter using the radius of the
sphere as
𝑎 𝑟
𝑎
 Body Centered Cubic Structure (BCC)
□ Atoms touch each other along cube diagonals
□ ex: Cr, W, Fe (), Tantalum, Molybdenum
□ Note: All atoms are identical
□ Coordination number CN = 8
□ No. of atoms in unit cell =
□ The diagonal =
□ The lattice constant =
□ The volume of unit cell =

𝑎
√3 𝑎
√2 𝑎
 Face Centered Cubic Structure (FCC)
□ For FCC (face centered cubic):
Atoms are arranged at the corners
and center of each cube face of the
cell.
□ Atoms are assumed to touch along 𝑎 4𝑟
face diagonals.
□ A line that is drawn from one corner
of the cube through the face diagonal 𝑎 𝑎
passes through , where is the radius
of an atom. 4𝑟
□ The face diagonal =
□ One can calculate the lattice
parameter using the radius of the
sphere as 1
𝑎=4 𝑟
√2
 Face Centered Cubic Structure (FCC)
□ ex: Al, Cu, Au, Pb, Ni, Pt, Ag
□ Note: All atoms are identical.
□ Coordination number CN = 12
□ No. of atoms in unit cell
□ The face diagonal
□ The lattice constant =
□ The volume of unit cell =
 Face Centered Cubic Structure (FCC)
□ FCC Stacking Sequence: ABCABC... Stacking Sequence

B B
C
A
A sites B B B
C C
B sites B B
C sites

A
• FCC Unit Cell B
C
‫لتوضيح االمر اضغط‬
‫هنا‬
 Hexagonal
Close-Packed
Structure
(HCP)
 Hexagonal Close-Packed Structure (HCP)
□ Cell of HCP lattice is visualized as a top
and bottom plane of 7 atoms, forming a
regular hexagon around a central atom.
In between these planes there is a
plane of 3 atoms.
□ The lattice parameters in HCP ,are
and , representing the basal ‫ ا==لقاعدة‬and
height parameters respectively. 𝑐
𝑎=𝑏 ≠ 𝑐

𝑏 12
0 o 𝑏
𝑎 𝑎
 Hexagonal Close-Packed Structure (HCP)
□ Hexagonal close packing has alternate layers
positioned directly above/below each other,
A,B,A,B, .......... (every other layer is the same).
 Hexagonal Close-Packed Structure (HCP)
□ Atomic packing factor
□ Here the unit cell (equivalent to 3 primitive
unit cells) is a hexagonal prism containing
six atoms. Let be the side length of its base
and c be its height. The volume of the unit
cell of hcp can be taken as , where , and .
□ Then
• The total no. of atoms per unit cell =
 Hexagonal Close-Packed Structure (HCP)

𝑇h𝑒 𝑎𝑟𝑒𝑎=6 × × √ 𝑎2=3 √ 𝑎2

1 3 3
2 2 2
𝑇h𝑒 𝑣𝑜𝑙𝑢𝑚𝑒 𝑜𝑓 𝑡h𝑒 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙=3 √ 𝑎2 𝑐
3
2 o

2 𝑎
60
𝑎
𝑑=𝑟 =
√3 √3 2 𝑎
𝑑=𝑟 =
√3 √3 =2r
𝑐
𝑎=2 𝑟 2

𝑎=2 𝑟
=2r

( ) ( )
𝑐 2
2
+
𝑎 2
√3
2 𝑐2 2 𝑎2 2 2
=𝑎 ⇒ =𝑎 − = 𝑎
4 3 3 =2r

⇒𝑐= √ 𝑎=4 √ 𝑟
8 2
√3 √3
Hexagonal Close-Packed Structure (HCP)
Coordination
Number and
Ionic Radii
 Coordination Number and Ionic Radii
□ Coordination Number increases with .
□ How many anions can arrange around a cation?

Coordination
Number
rcation ZnS
Coord #
ranion (zincblende)
< .155 2

.155-.225 3 NaCl
(sodium
.225-.414 4 chloride)

.414-.732 6
CsCl
(cesium
.732-1.0 8 chloride)
 Coordination Number and Ionic Radii
□ Ex: Predicting structure of FeO
□ On the basis of ionic radii, what Cation Ionic radius (nm)
crystal structure would you Al 3+ 0.053
predict for FeO? Fe 2+ 0.077
□ Solution: Fe 3+ 0.069
Ca 2+ 0.100
□ based on this ratio, the
coordination number = 6, then Anion
the structure of FeO is similar to
NaCl. O2- 0.140
Cl - 0.181
F- 0.133
 Coordination Number and Ionic Radii
□ Ex: Consider CaF2

□ Based on this ratio, coord # = 8 and structure = CsCl.

□ But in CsCl structure, only half the cation sites are occupied Ca,
since number of ions = ½ number of ions
Crystal Systems
&
Bravais lattice
 Crystal Systems
□ Unit cell: smallest repetitive volume
which contains the complete lattice
𝑦
pattern of a crystal.
□ In two dimensions: the unit cell is 𝑏
described by two lattice parameters ,
and the angle between them . 
According to the length of the both ,
𝑎 𝑥
and the angle  we have 4 lattice types
(or families) .
□ In three dimensions: the unit cell is
described by three lattice parameters,
and the angles between them , , and
, according to these parameters we
have 7 lattice types.
 Bravais lattice in 2D
□ In two-dimensional space, there are 5 Bravais lattices, grouped into
four crystal families.

2- Rectangular,

1- Oblique, 4-hexagoanl 5-square.

‫منحرف او مائل‬
3- Centered rectangular

Monoclinic Orthorhombic Hexagonal Tetragonal

 Bravais lattice in 2D
Four Crystal Types (Family) In Two Dimensions

5 Bravias lattices
Crystal Family Symbol
Primitive Centered
Monoclinic
m Oblique
‫احادي الميل‬
Orthorhombic
Centered
‫معيني متعامد‬ o Rectangular rectangular
‫المحاور‬
Hexagonal
h Hexagonal
‫مسدس الشكل‬
Tetragonal
t square
‫رباعي الزوايا‬
 Bravais lattice in 3D
□ In three-dimensional space, there are 14 Bravais lattices distributed
in 7 lattice system. These are obtained by combining one of
the crystal families with one of the centering types‫ ا=حدى ا=نوا=ع ا==لتمركز‬.
The centering types identify the locations of the lattice points in the
unit cell as follows:
□ Primitive (P)‫ ا!بتدا!ئي‬: lattice points on the cell corners only
(sometimes called simple)‫هذا ا==لنوع ا==ألولى= وال ي==وجد ب===ه= أ=ين==وع منأ=نوا=ع ا==لتمركز‬
□ Base-centered (A, B, or C)‫ متمركز ا!!لقاعدة‬: lattice points on the cell
corners with one additional point at the center of each face of one
pair of parallel faces of the cell (sometimes called end-centered)
□ Body-centered (I) !‫ متمركز ا!!لجسم‬: lattice points on the cell corners with
one additional point at the center of the cell
□ Face-centered (F)!‫ متمركز ا!!ألوجهه‬: lattice points on the cell corners
with one additional point at the center of each of the faces of the cell
 Bravais lattice in 3D
□ Not all combinations of crystal families and centering types are
needed to describe all of the possible lattices, as it can be shown
that several of these are in fact equivalent to each other. For
example, the monoclinic I lattice can be described by a monoclinic C
lattice by different choice of crystal axes. Similarly, all A- or B-
centered lattices can be described either by a C- or P-centering.
This reduces the number of combinations to 14 conventional
Bravais lattices, shown in the table below
 Bravais lattice in 3D
14 Bravais Lattices
Crystal Crystal No. of
family system Restriction lattice Lattice system
Primitive Base- Body- Face-
centered centered centered
Cubic
3    Cubic
‫مكعبي‬
Tetragonal
2   tetragonal
‫شكل رباعي‬
Orthorhombic
4     Orthorhombic
‫معيني متعامد المحاور‬
Monoclinic
2   Monoclinic
‫احادي الميالن‬
Triclinic
1  Triclinic
‫ثالثي الميالن‬
Trigonal Rhombohedral
1 
Hexagonal ‫ثالثي الزوايا‬ ‫معين السطوح‬
‫سداسي‬
Hexagonal 1  Hexagonal

6 7 14 7
 Cubic System

In Cubic Lattice
‫مكعب‬
‫ي‬

Cubic–P Cubic–I Cubic–F

Ex: Polonium Iron () Copper
 Tetragonal System

In Tetragonal Lattice
‫رباعي‬
‫الزوايا‬

Tetragonal–P Tetragonal–I
Ex: Stannic (tin) oxide SnO2 Titanium dioxide TiO2
 Orthorhombic System

In Orthorhombic Lattice
‫معيني متعامد المحاور‬

orthorhombic–P orthorhombic–C orthorhombic–I orthorhombic–F

Ex: Sulphur Magnesium sulfate Potassium Nitrate barium sulfate
 Monoclinic Systems

In Monoclinic Lattice
‫احادي الميالن‬

Base Centered
monoclinic–P monoclinic–B

Ex: Sulphur Sodium sulfate

 Triclinic Systems

In Triclinic Lattice
‫ثالثي الميالن‬

Triclinic–P

Ex: potassium dichromate (K2Cr2O7)

 Rhombohedral Systems

In Rhombohedral Lattice
‫معينى السطوح‬

Rhombohedral –P

Ex: sodium nitrate

 Hexagonal Systems

In Hexagonal Lattice
‫سداسي الزاويا‬

Hexagonal –P

Ex: Zinc oxide

Lattice plane
Miller indices
 Miller Indices of Lattice Directions
□ As we mentioned before, the directions in crystallography 𝑧
is determined by [], where are a set of the smallest
integers that have the ratio of the components of a vector
in the desired direction.
□ To defined the direction ], we move a distance on the axis 𝑐
and a distance on the axis and a distance on the axis . 𝑏
𝑎 O
□ Note that 𝑦

1. The integers and are usually written in lowest terms, 𝑥

i.e., their greatest common divisor should be 1.
2. Miller indices of a direction represents only the
orientation of the line corresponding to the direction
and not its position or sense, or magnitude.
3. So, all parallel direction have the same Miller indices.
4. If any oand is negative, we write the negative as a
bar over the integer, e.g., the axis is the [] direction.
 Miller Indices of Lattice Directions
□ Method: 𝑧
1. Choose a point on the direction as the
origin.
2. Choose a coordinate system with axes
parallel to the unit cell edges. D F
3. Find the projections () of the direction in
terms of the lattice parameters , (i.e., the
𝑐
direction = e.g., the direction OA=)
𝑏 B
4. Reduce the projection to smallest O
integers ; for example, for OA, the 𝑎 𝑦
smallest integers =1,0,0 A
G
5. Put in square brackets without commas; [,
e.g., the direction OA = [100]
𝑥
 ‫‪Miller Indices of Lattice Directions‬‬
‫‪□ Ex: The direction‬‬
‫𝑧‬
‫]‪□ OA is [100‬‬
‫]‪□ OB is [010‬‬
‫‪K‬‬
‫]‪□ OG is [110‬‬ ‫‪D‬‬ ‫‪F‬‬
‫]‪□ OF is [111‬‬
‫𝑐‬
‫]‪□ OK is [112‬‬
‫□ توضيح بالنسبة لـ المتجه ‪OK‬‬ ‫‪O‬‬ ‫𝑏‬ ‫‪B‬‬ ‫𝑦‬
‫𝑎‬
‫□ نجد انه يتقاطع مع ‪ x, y, z‬في ½‪1 ,½ ,‬‬
‫‪A‬‬
‫𝑥‬ ‫‪G‬‬

‫□ وبالتالي تكون اقل اعداد صحيحة معبرة عن هذا‬

‫االتجاه هي [‪]112‬‬
 ‫‪Miller Indices of Lattice Directions‬‬
‫‪□ Ex: The direction‬‬ ‫𝑧‬
‫][ ‪□ OM is‬‬
‫][ ‪□ GO is‬‬ ‫‪K‬‬
‫‪D‬‬
‫□ توضيح بالنسبة لـ المتجه ‪GO‬‬ ‫‪F‬‬

‫□ اوال ننقل االحداثيات بحيث يبدأ من نقطة‬ ‫𝑐‬

‫االصل ‪ ،‬وفي هذه الحالة سيصبح كما في‬
‫الشكل‪ ،‬فنجد انه يتقاطع مع ‪ x, y, z‬في ‪-‬‬ ‫‪O‬‬ ‫𝑏‬ ‫‪B‬‬ ‫𝑦‬
‫𝑎‬
‫‪0 , 1- , 1‬‬
‫‪A‬‬
‫□ وبالتالي تكون اقل اعداد صحيحة معبرة عن‬ ‫𝑥‬ ‫‪M‬‬ ‫‪G‬‬
‫هذا االتجاه هي []‬
 Miller Indices of Lattice Directions
□ Ex: Find the direction shown in the
figure.
□ Solution:
□ The vector can be moved to the origin
as shown in the figure.
□ Intersects with
□ Intersect with
□ Intersects with
□ So, the direction is
□ Reduce it to the smallest integers
□ We get
 Miller Indices of Lattice Directions
□ Miller indices of a family of symmetry related
directions
□ and all other directions related to by the
symmetry of the crystal. [00 1]
□ Therefore, the directions of the cube edges.
□ 𝑐 [1 0 0]
,
[0 1 0] 𝑏
□ The notation means all these directions 𝑎 O
, . All these direction are equivalent by [010]
symmetry of the cube. [100 ]
[00 1]
 Miller Indices of Lattice Directions
□ For tetragonal structure.
□ Since , then only are equivalent.
□ So, [001]

𝑐 [10 0]
𝑧 𝑧 𝑦 𝑧 𝑥 𝑧
𝑏
𝑦 𝑥
𝑦
𝑥 [010] [010]
𝑥 𝑦 𝑎 O

[100]

100 ⟩𝑡𝑒𝑡𝑟𝑎𝑔𝑜𝑛𝑎𝑙 =[ 100 ] , [ 0 10 ] , [ 1 00 ] ,[0 1 0 ] [001]

 Miller Indices of Lattice Planes
□ Definition: A lattice plane (or crystal plane) is a plane containing at least three
non-collinear points. If each point lay on a different crystal axis, the plane could
be specified in terms of lattice constants and .
□ All lattice planes can be described by a set of integers called Miller indices, and
vice versa (all integer Miller indices define lattice planes).
□ Miller indices were introduced in 1839 by the British mineralogist William
Hallowes Miller.
□ The orientation of the plane can be determined as follows:

1. Select a crystallographic coordinates system with the origin not on the

plane.
2. Find the intercepts of the plane on the axes in terms of and , say the
intercepts are .
3. Take the reciprocal of these numbers (.
4. Reduce the results to smallest three integers having the same ratio .
5. The result, enclosed in parentheses () is called the Miller indices of the
plane.
 Miller Indices of Lattice Planes
□ Some Notes:
1. The indices () may denote a single plane or a set of parallel planes. So,
Miller indices of a plane specifies only its orientation in space not its
position. So, all parallel planes have the same Miller indices.

2. () denotes a plane that intercepts the three points , , and, or some multiple
thereof ‫ أو ب===عضمضاعفاته=ا‬. Therefore, the Miller indices are proportional to the
inverses of the intercepts of the plane, in the basis of the lattice vectors.
3. For the intercept at infinity, the corresponding index is zero: OR If one of the
indices is zero, it means that the planes do not intersect that axis (the
intercept is "at infinity").
4. If the plane cuts an axis on the negative side of the origin, the corresponding
index is negative, indicated by placing a minus sing above the index (). By
convention, negative integers are written with a bar, as in for −3.
5. simply indicates a normal to the planes in the basis of the primitive
reciprocal lattice vectors.
 Miller Indices of Lattice Planes
□ The indices () may denote a single plane or a set of parallel planes.
So, Miller indices of a plane specifies only its orientation in space
not its position. So, all parallel planes have the same Miller indices.
 Miller Indices of Lattice Planes
□ Example:

1. Intercepts 1
2. Reciprocals 1/1
3. . 1 0 0
4. Reduction 1 0 0
5. Miller indices (100) (100)
□ Example: 𝑧
1. Intercepts 1 1
c
2. Reciprocals 1 1 0
3. Reduction 1 1 0
4. Miller indices (110) 𝑦
𝑎 b
Note; Reduction means take the smallest three
integers having the same ratio 𝑥
 Miller Indices of Lattice Planes
□ Note: when the origin passes through the 𝑧′
plane you can shift the origin by symmetry
as follows; c

□ To find the Miller indices of the shown

plane, shift the origin form to as shown in 𝑜′
figure.
𝑜 𝑦
b
□ Example: 𝑎
𝑥 𝑥′
1. Intercepts 1
2. Reciprocals 1 -1 0
3. Reduction 1 -1 0
4. Miller indices ()
 Miller Indices of Lattice Planes
□ Example:
1. Intercepts 1 1
2. Reciprocals 1 1 1
3. Reduction 1 1 1
4. Miller indices (111)
□ Example:
𝑧
1. Intercepts 1/2
c
2. Reciprocals 2 0 0
3. Reduction 2 0 0
4. Miller indices (200) (100) 𝑦
𝑎 b

𝑥
 Miller Indices of Lattice Planes
Miller Indices of Family of Symmetry Related Planes
□ Sometimes, when the unit cell has rotational symmetry, several
nonparallel planes may be equivalent by virtue of this symmetry, in
which case it is convenient to lump all these planes in the same
Miller Indices, but with curly brackets {}.
□ Thus indices {}represent all the planes equivalent to theplane ()
through rotational symmetry.
□ Ex: for cube,
□ , (1 ), (1)
□ That is the faces of a cubic crystal are , , , , , and .
□ For tetragonal
□ When we speak of the (200) plane we mean a plane parallel to
(100) but cutting the axis at ½ .
Summary of Notation Convention for Miller Indices

Miller indices of a direction (i.e., a set of parallel

directions).

Miller indices of a plane (i.e., a set of parallel

planes).

Miller indices of a family of symmetry related

directions.

□ } Miller indices of a family of symmetry related

planes.
 Interplanar distance
□ are the primitive
𝑶
axis of the crystal.
□ are two
𝜶′
successive and 𝜷′
parallel planes
with Miller
(𝒉𝒌𝒍)
𝐂𝜸 ′
indices .
□
𝐍
represents the
normal to the 𝐁 𝐀
𝐂′
planes, which
make angles with (𝒉𝒌𝒍)
the axis 𝐍′
𝐁′ 𝐀′
𝒚 𝒙
𝒛
 Interplanar distance
□ The 1st plane ABC intersects axis at 𝑶 𝑶𝑵 𝑶𝑵
′
𝒄𝒐𝒔 𝜶 = =
𝑶𝑨 𝒂 / 𝒉
𝜶′
□ Similarly, the 2nd plane intersects ′ 𝑶𝑵 ′
𝒄𝒐𝒔 𝜶 =
axis at 𝐍 𝐀 𝟐 𝒂/ 𝒉
𝑶 ′ 𝑶𝑵 𝑶𝑵
𝒄𝒐𝒔 𝜷 = =
𝑶𝑩 𝒃 / 𝒌
𝜷′ 𝑶𝑵 ′
′
𝒄𝒐𝒔 𝜷 =
𝟐 𝒃/ 𝒌
𝐍 𝐁
𝑶 ′ 𝑶𝑵 𝑶𝑵
𝒄𝒐𝒔 𝜸 = =
𝑶𝑪 𝒄 / 𝒍
𝜸′ ′ 𝑶𝑵 ′
𝒄𝒐𝒔 𝜸 =
𝟐𝒄 / 𝒍
𝐍 𝐂
 Interplanar distance
□ By the same way, we can get

□ Then the interplanar distance between two succussive planes is

given by

□ For cubic structure