1 Crystal Structure

Materials Physics
MAT 2110/MME 2202
Dr. Agus Geter E. Sutjipto

Room: E0-3-082 / 314
Ext. : 4541
E-mail: agus@iiu.edu.my
Kulliyah of Engineering
Chapter 1: Crystal Structure Dept. of MME

Asst. Prof. Dr. Agus Geter
1
 Grading
 Quizzes : 15 %
 Assignments : 15 %
 Mid Term Test : 30 %
 Final Test : 40 %
 Textbooks
 Required:
 Kittel, C., (1996), Introduction to Solid State Physics, John Wiley
 Recommended:
 Ashcroft, N.W., Mermin, N.D., and Mermin, D., (1976), Solid State Physics,
Harcourt College Publishers.
 Blakemore, J.S., (1987), Solid State Physics, CUP.
 Kittel, C., and Fonf, C.Y., (1987), Quantum Theory of Solids, John Wiley.

2
Why Solids?
 most elements solid at room temperature

 atoms in ~fixed position
“simple” case - crystalline solid
 Crystal Structure
Why study crystal structures?
 description of solid
 comparison with other similar materials -
classification
 correlation with physical properties

3
Crystal Structure
What is a crystal ?
 When a crystal grows in a
constant environment, the form
develops as if identical building
blocks were added continuously.
 Building blocks are atom or
groups of atoms
 A CRYSTAL is a 3 D periodic
array of atoms.
Some building blocks have shapes that allow for

infinite, seamless repeatability (e.g. a cube).
Others are prevented from doing so by their
geometry (e.g. a soccer ball).
Source: http://www.chem.ubc.ca/courseware/121/tutorials/exp7A/2.html

4
Crystal everywhere

5
More crystal

6
Early idea
 Crystals are solid - but solids are not necessarily crystalline
 Crystals have symmetry (Kepler) and long range order
 Spheres and small shapes can be packed to produces regular
shapes (Hooke, Hauy)

7
Group discussion
Kepler wondered why snowflakes have 6 corners,
never 5 or 7. By considering the packing of
polygons in 2 dimensions, demonstrate why
pentagons and heptagons shouldn’t occur.

8
2D example - rocksalt
(sodium chloride, NaCl)
We define lattice points ; these are points

with identical environments

9
Choice of origin is arbitrary - lattice points need not be
atoms - but unit cell size should always be the same.

10
This is also a unit cell -
it doesn’t matter if you start from Na or Cl

11
- or if you don’t start from an atom

12
This is NOT a unit cell even though they are all the
same - empty space is not allowed!

13
In 2D, this IS a unit cell
In 3D, it is NOT

14
All M.C. Escher works (c) Cordon Art-Baarn-the Netherlands.
All rights reserved.

15
Crystal Structure
The study of solid state physics

 Begun in the early 20th century., following the discovery of x-ray
diffraction by crystals.
 Concern with crystals and electrons in crystals. Furthermore it
concerns with the properties that result from the distribution of
electrons in metals, semicnductors, and insulators.
 In 1912: (1) Laue developed an elementary theory of the diffraction of
x-rays by a periodic array; (2) Friderich and Knipping reported the 1st
experimental observasions of x-ray diffraction by crystals.
 Establishing atomic model of a crystal.
 Together with amorphous or noncrystalline solids, glasses, and liquids,
the wider field is known as condensed matter physics.

16
Periodic Arrays of Atoms
 An ideal crystal is constructed by the infinite repetition of
identical structural units (a single atom or molecule) in
space.
 The structure of all crystals can be described in terms of a
lattice, with a group of atoms attached to every lattice
point.
 The group of atoms is called the basis.
 Repetition of basis in space forms the crystal structure.

17
Lattice Translation Vectors
 The lattice is defined by three fundamental

translation vectors a1, a2, a3 such that the atomic
a1
arrangement looks the same in every respect when a2
viewed from the point r as when viewed from the
point:
T
r’ = r + u1a1 + u2a2 + u3a3 (1)
where u1, u2, u3 are arbitrary integers.
r
 The set of points r’ for all u1, u2, u3 defines a lattice.
r’
 A lattice is a regular periodic array of points in
space.
 The crystal structure is formed when a basis of
atoms is attached identically to every lattice points. Figure 2 Portion of acrystal of an imaginary protein
lattice + basis = crystal structure (2) moleculs, in a 2 dimensional world. The atomic arrangement
in the crystal looks exactly the same to an observer at r’ as to
 The lattice and the translation vectors are said to be an observer at r, provided the vector T which connects r’ and
primitive. r may be expressed as an integral multiple of the vectors a1
and a2. In this illustration, T = -a1 + 3a2. The vector a1 and a2
are primitive translation vectors of the 2 dimensional lattice.

18
 A lattice translation operation is defined as the displacement of a

crystal by a crystal translation vector
T = u1a1 + u2a2 + u3a3 (3)
 Any two lattice points are connected by a vector of this form.

 The symmetry operations of a crystal carry the crystal structure into
itself, which include the lattice translation operations.
 There are two lattice translation operation: rotation and reflection
operations called point operations.

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a1
a2

20
Basis and the Crystal Structure
 A basis of atoms is attached to

every lattice point, with every Space lattice
basis identical in composition,
arrangement, and orientation.
 The number of atoms in the
basis may be one, or may be Basis, containing 2 different ions
more than one.
 The position of the center of
atom j of the basis to the
associated lattice point is
rj = xja1 + yja2 + zja3 (4)
where 0 ≤ xj, yj, zj ≥ 1.
Crystal structure

21
Primitive Lattice Cell
a2’
a2 1 2 3
a2’’
a1 a1’ a1’’
a2’’’ 4
T
a1’’’
Fig. 5a Lattice points of a space lattice in two dimensions.

a1 and a2 : primitive translation vectors of the lattice.

22
 A primitive cell is the parallelepiped defined by

primitive axes a1, a2, a3.
 A primitive cell is a type of cell or unit cell.
 A cell will fill all space by the repetition of suitable
crystal translation operations. a3
a2
 There are many ways of choosing the primitive axes
and primitive cell for a given lattice.
 The number of atoms in a primitive cell or primitive a1
basis is always the same for a given crystal structure.
 There is always one lattice point per primitive cell.
 For a prallelepiped primitive cell: the total number of
lattice points in the cell is one: 8 x 1/8 = 1.
 The volume: Vc = | a1 • a2 × a3 | (5)
 The basis associated with a primitive cell is a
primitive basis Figure 5b Primitive cell of a space lattice in
three dimension

23
Figure 5c Suppose these points are identical atoms; sketch in on the figure a set of lattice points, a choice of
primitive axes, a primitive cell, and the basis of atoms associated with a lattice point.

24
 Another way of
choosing a primitive
cell is known as a
Wigner-Seitz cell.
Figure 6 A primitive cell may also be chosen following this procedure: (1) draw lines to
connect a given lattice point to all nearby lattice points; (2) at the mid point and normal to
these lines, draw new lines or planes. The smallest volume enclosed in this way is the
Wigner-Seitz primitive cell. All space may be filled by these cells, just as by the cells of
Fig. 5.

25
Fundamental Types of Lattices
 Crystal lattices can be carried or
mapped into themselves by the
lattice translation T and by
various other symmetry operations:
rotation about an axis that passes
through a lattice point.
 Lattices can be found such that
one-, two-, three-, four-, and
sixfold rotation axes carry the
lattice into itself, corresponding to
rotations by 2p, 2p/2, 2p/3, 2p/4,
and 2p/6 radians.
Figure 7 A fivefold axis of symmetry cannot exist in a periodic

lattice because it is not possible to fill the area of a plane with a
connected array of pentagons.

26
(a)
(b)
(c)
(d) (e)
Figure 8 (a) A plane of symmetry parallel to the faces of a cube. (b) A diagonal plane of symmetry in a cube
in a cube. (c) The three tetrad axes of a cube. (d) The four triad axes of a cube. (e) The six diad axes of a cube.

27
Two-Dimensional Lattice Types
 There is unlimited number of possible lattices.

 The lattice in Fig. 5a is known as an oblique lattice and is
invariant only under rotation of p and 2p about any lattice
point.
 There are four special lattice types which produces five
distinct lattice type called Bravais lattice.

28
Two-Dimensional Lattice Types
a2 a2
j a1
a1 j
(a) square lattice (b) Hexagonal lattice

│a1│= │a2│; j = 90o │a1│= │a2│; j = 120o
a1 a1 a1
a2 j a2 j
a2
(c) Rectangular lattice (d) Centered rectangular lattice

│a1│≠ │a2│; j = 90o axes are shown for both the primitive
cell and for the rectangular unit cell, for
wich │a1│= │a2│; j = 90o

29
Three-Dimensional Lattice Types
Table 1 The 14 lattice types in three dimensions
System Number of lattices Restrictions on
(type of cells) conventional cell axes
and angles
 The point symmetry Triclinic 1 (general lattice) a1 ≠ a2 ≠ a3
groups in 3 D require 14 a ≠ b≠ g
different lattice types Monoclinic 2 (special lattices) a1 ≠ a2 ≠ a3
a = g = 90o ≠ b
 The general lattice is Orthohombic 4 (special lattices) a1 ≠ a2 ≠ a3
triclinic, there are 13 a= g = b = 90
o
special lattices Tetragonal 2 (special lattices) a1 = a2 ≠ a3

a= g = b = 90o
 There seven types of
Cubic 3 (special lattices) a1 = a2 = a3
cells : triclinic, a= g = b = 90o
monoclinic, orthohombic, Trigonal 1 (special lattice) a1 = a2 = a3
tetragonal, cubic, a= g = b  120 , ≠ 90
o o
trigonal, and hexagonal Hexagonal 1 (special lattice) a1 = a2 ≠ a3

a= b = 90o
g = 120o

30
Geometrical characteristics of the seven crystal systems.


31
Bravais lattices,
possibility of lattice points
in the seven crystal
systems.

32
 Cell
 Primitive cell
 A primitive cell is type of cell or unit cell
 A primitive cell is a minimum-volume cell
 There is always one lattice point per primitive
cell
 Conventional Cell

33
 There are three lattices in a cubic system: the simple cubic

(sc) lattice, the body-centered cubic (bcc) lattice, and the face-
centered cubic (fcc) lattice
sc
bcc fcc
Figure 10 The cubic space lattices. The cells shown are the conventional cells.

34
Simple Body-centered Face-centered
Volume, conventional cell a3 a3 a3
Lattice points per cell 1 2 4
Volume, primitive cell a3 ½ a3 ¼ a3
Lattice points per unit 1/ a3 2/ a3 4/ a3
volume 6 8 12
Number of nearest neighbors a 31/2a/2=0.866a a/21/2=0.707a
Nearest-neighbor distance 12 6 6
Number of second neighbors 21/2a a a
Second neighbor distance 1/6 p 1/8p√3 1/6p√2
Packing fraction =0.524 =0.680 =0.740
sc bcc fcc

35
z
a3 a2 a
a1 y
x
Figure 12 Primitive translation vectors of the body-

centered cubic lattice; these vectors connect the
Figure 11 Body-centered cube lattice, showing a lattice pointat the origin to lattice points at the body
primitive cell. The primitive cell shown is a rhom- centers. The primitive cell is obtained on
bohedron of edge 0.5√3 a, and the angle between completing the rhombohedron. In terms of the cube
adjacent edges is 109o28’ edge a the primitive translation vectors are
 _ _ _
  _ _ _

a1 = 1
a x  y  z ; a 2 = 1
a  x  y  z 
   
2 2
 _ _ _

a3 = 1
a x  y  z 
 
2

36
Three-Dimensional
z Lattice Types
a a3
a3
a2
a1 a2
120o
x y
y a1
Figure 14 Relation to the primitive

Figure 13 The rhombohedral primitive cell of the face-cen- cell in the hexagonal system (heavy
tered cubic crystal. The primitive translation vectors a1, a2, a3 lines) to a prism of hexagonal
connect the lattice point at the origin with lattice points at symmetry. Here a1 = a2 ≠ a3.
the face centers. As drawn, the primitive vectors are:
_ _ _ _
a1 = 12 a x  y ; a 2 = 12 a y z 
    The angle between axes are 60o.
1  
_ _
a 3 = 2 a x  z 
 

37

38
Index System for Crystal Planes
(indices)
Procedure for determining Miller indices:
2
1. Choose a plane that does not pass through
(0,0,0)
2. Determine the intercepts of the plane in term
of the crystallographic x, y, and z
1
a3 3. Form the reciprocals of these intercepts
4. Clear the fractions and determine the
smallest set of integers.
a1 a2
1 1
2 2
3
Figure 15 This plane intercepts, the a1, a2, a3 axes in 3a1, 2a2, 2a3. The
reciprocals of these numbers are 1/3, ½, 1/2 . The smallest three integers
having the same ratio are 2, 3, 3, and thus the indices of the plane are
(233).

39
Index System for Crystal Planes (indices)
(100) (110) (111)
(200) (100)
_
Figure 16 Indices of important planes in a cubic crystal. The plane (200) is parallel to (100) and to ( 100)

40
Index System for Planes (indices)
 The indices (hkl) denotes a single plane or a set of parallel

planes.
 Planes equivalent by symmetry may be denoted by curly
brackets (braces) around the indices {hkl}

 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.
 Directions are said to be crystallographically equivalent if the
atom spacing along each direction is the same and noted by

<uvw>.

41
Simple Crystal Structures
Sodium Chloride Structure
Cl
Na+
Figure 17 We may construct the sodium chloride crystal Figure 18 Model of sodium chloride (a unit cell). The sodium
structure by arranging Na+ and Cl- ions alternatively at the lattice ions are smaller than the chlorine ions.
points of a simple cubic lattice. In the crystal each ion is Source: http://www.kings.edu/~chemlab/vrml/nacl.html
surrounded by six nearest neighbors of the opposite charge. The
space lattice is fcc, and the basis has one Cl- ion at 000 and one
Na+ ion at ½ ½ ½ . The figure shows one conventional cubic cell. http://www.kings.edu/~chemlab/vrml/nacl.html
The ionic diameters here are reduced in relation to the cell in
order to clarify the spatial arrangement.

42
Stuck of unit cells (for NaCl crystal structure)

43
Sodium Chloride Structure
Natural crystal of lead sulfide, PbS, which has NaCl crystal structure.
Source: http://mineral.galleries.com/minerals/sulfides/galena/galena.htm

44
Cecium Chloride Structure
Figure 20 The Cesium chloride crystal structure. The space lattice is simple
cubic, and the basis has one Cs+ ion at 000 and one Cl- ion at ½ ½ ½.

45
Hexagonal Close-packed Structure
A A A A A
B B B B
C C C C C
A A A A A A
B B B B B
C C C C C
A A A A A A
Figure 21 A close-packed layer of spheres is shown, with center at points marked A. A second and
identical layer of spheres can be placed on top of this, above and parallel to the plane of the
drawing, with centers over the points marked B. There are two choices for a third layer. It can go in
over A or over C. If it goes in over A the sequence is ABABAB. . . and the structure is hexagonal
close-packed. If the third layer goes in over C the sequence is ABCABCABC. . . And the structure
is face-centered cubic.

46

47

48
hcp structure
A
B c
c
A a2
a1
a
Figure 22 The hexagonal close-packed struc-
ture. The atom positions in this structure do not Figure 23 The primitive cell has a1 = a2, with
constitute a space lattice. The space lattice is an included angle of 120o. The c axis (or a3) is
simple hexagonal with a basis of two identical normal to the plane of a1 and a2. The ideal hcp
atoms associated with each lattice point. The structure has c = 1.633 a. The two atoms of one
lattice parameters a and c are indicated, where a basis are shown as solid circles. One atom of the
is in the basal plane and c is the magnitude of basis is at the origin; the other atom is at 2/3 1/3
the axis a3 of Fig. 14. 1/2., which means at the position r = 2/3 a1 +
1/3a2 + 1/2a3.

49
Diamond Structure
0 ½ 0
¾ ¼
½ 0 ½
¼ ¾
0 ½ 0
Figure 24 Atomic positions in the cubic cell of the Figure 25 Crystal structure of diamond
diamond structure projected on a cube face; fractions (conventional unit cell), showing the
denote height above the base in units of a cube edge. The tetrahedral bond arrangement.
points at 0 and ½ are on the fcc lattice; those at ¼ and ¾
are on a similar lattice displaced along the body diagonal
by one-fourth of its length. With a fcc space lattice, the
basis consists of two identical atoms at 000, ¼ ¼ ¼ .

50
Cubic Zinc Sulfide Structure
There are four molecules of

ZnS per conventional cell.
Figure 26 Crystal structure of cubic zinc sulfide. Zn atom

is in 000, S atom is in ¼ ¼ ¼.

51

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Materials Physics

MAT 2110/MME 2202

Dr. Agus Geter E. Sutjipto

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

 most elements solid at room temperature

Chapter 1: Crystal Structure Dept. of MME

Some building blocks have shapes that allow for

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

We define lattice points ; these are points

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

The study of solid state physics

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

 The lattice is defined by three fundamental

Chapter 1: Crystal Structure Dept. of MME

 A lattice translation operation is defined as the displacement of a

T = u1a1 + u2a2 + u3a3 (3)

 Any two lattice points are connected by a vector of this form.

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

 A basis of atoms is attached to

Chapter 1: Crystal Structure Dept. of MME

Fig. 5a Lattice points of a space lattice in two dimensions.

Chapter 1: Crystal Structure Dept. of MME

 A primitive cell is the parallelepiped defined by

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Figure 7 A fivefold axis of symmetry cannot exist in a periodic

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

 There is unlimited number of possible lattices.

Chapter 1: Crystal Structure Dept. of MME

(a) square lattice (b) Hexagonal lattice

(c) Rectangular lattice (d) Centered rectangular lattice

Chapter 1: Crystal Structure Dept. of MME

special lattices Tetragonal 2 (special lattices) a1 = a2 ≠ a3

trigonal, and hexagonal Hexagonal 1 (special lattice) a1 = a2 ≠ a3

Chapter 1: Crystal Structure Dept. of MME

Geometrical characteristics of the seven crystal systems.

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

 There are three lattices in a cubic system: the simple cubic

Chapter 1: Crystal Structure Dept. of MME

Chapter 1: Crystal Structure Dept. of MME

Figure 12 Primitive translation vectors of the body-