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T.Y. P.

I I/ I / I CRYSTAL PHYSICS NKapoor 1

In crystalline solids, the atoms are arranged (stacked) in a regular manner, forming a three -
dimensional pattern. This pattern is obtained by a three dimensional repetition of a certain
pattern- unit. This repetition represents PERIODICITY. When this periodicity extends
throughout a certain piece of material, it is called a single crystal. In poly crystalline materials,
the periodicity is interrupted at the grain boundaries. Thus, it is made up of many grains, where
every grain is a single crystal. When the size of the grain becomes comparable to the pattern
unit, then one cannot talk of single crystal as the periodicity is completely lost. Such a solid is
called Amorphous.
For most solids, the Crystalline state is the natural one, since the energy of the ordered atomic
arrangement is lower than that of an irregular packing of atoms. If atoms are not allowed to
arrange themselves in order by hindering their mobility, they may not grow crystalline but
amorphous. Certain polymers are composed of very large and irregular molecules and in such
cases, crystalline packing is not easily obtained. In some cases, the molecular arrangement of
liquid state is fast frozen in and the molecules would not get time to arrange in order and glassy
substance may result; after annealing it may crystallize.
In another class of crystals, there is only two or one dimensional regularity, viz. the liquid
crystal. Such substances will actually flow and rise in a capillary tube.Normal crystals exhibit
flow under the action of external force. Though single ( perfect) crystal of a substance has
unique properties, a large number of properties of solids are determined by lattice imperfection
such as impurities, vacant lattice sites etc.
Lattice Points And Space Lattice : A space lattice is a three -dimensional array of points such
that the neighboring points of each one surround it in an identical way. Each point in the space
lattice is called lattice point. Every lattice point in a lattice is associated with one or more atoms
called the basis or the pattern. Thus lattice + basis = crystal structure.

b
a

Unit Cells and Bravais Lattice : Periodicity of structure is the fundamental feature of a crystal.
Since atoms in a crystal are arranged in a periodic array, it is possible to isolate a representative
unit cell in each variety of crystal - a group of ions atoms or molecules, as the case may be and
construct the entire crystal by repeatedly translating the unit cell in three dimensions. The choice
of unit cells is by no means unique. The unit cell in a 3 - dimensional lattice is characterised by
the lengths a, b & c and the angles , & . These are known as the unit cell parameter. From
these parameters, a total of seven crystal lattices can be constructed. In these crystal lattices
the unit cell has points only at the corners. This is known as the simple or primitive unit cell.
However, other arrangements of points are also possible which fulfill the requirements of a
space lattice i.e. each point in space has identical surroundings. If there are lattice points at the
corners and at the center of the unit cell then it is known as a body centered unit cell. If there
are lattice points at the corners and at the centers of some or all the faces then it is called
Face Centered Lattice. Thus for a cubic system there are three type of unit cells viz. Primitive ,
Body Centered & face centered.
Translation Vectors A lattice framework of geometrical points in three dimensional space is
described by the translation vector T = n 1 a + n2 b + n3 c , where a,b,c are three unit vectors
and n1 , n2 n3 take all possible integer values. Therefore parallellopiped formed by a,b & c as the
concurrent edges is called unit cell of the lattice. A unit cell repeated with translation vector T
fills all the space.
BRAVAIS LATTICE In order to describe the structure of crystals, Bravais in 1848 introduced
the concept of space lattice. A space lattice is a mathematical concept and is defined as an
infinite array of points in space, such that the arrangement of atoms about one point is same as
T.Y. P.I I/ I / I CRYSTAL PHYSICS NKapoor 2

about any other point. The points of inter-section are called lattice points. Bravais showed that
there exists no more than fourteen (14) space lattice in three dimensions.
The Fourteen Bravais Lattices :

Crystal No. of Axial lengths of Interaxial angles Examples


system lattice unit cell ( a,b & ( , & )
c)
Cubic 3 a=b=c = = = 90o
Tetragonal 2 a=bc = = = 90o SnO2 , NiSO4
Orthorhombic 4 abc = = =90o KNO3 , BaSO4
Monoclinic 2 abc = = 90o FeSO4, Na2SO4
Triclinic 1 abc 90o K2Cr2O7,CuSO4.5H2O
Trigonal 1 a=b=c = = 90o Sb, Bi, As
Hexagonal 1 a=bc = = 90o & =120o SiO2 , Zn , Mg

Metallic Crystal Structures Some Definitions ---


(1) Coordination Number (N) -- The coordination number is defined as the number of equidistant
nearest neighbours that an atom has in the given structure. Greater is coordination number, the
more closely packed up will be the structure.
(2) Nearest NeighbourDistance (2r) --- The distance between the centres of two nearest
neighbouring atom is called nearest neighbour distance. It will be 2r if r is the radius of the atom.
(3) Atomic Radius (r) Atomic radius is defined as half the distance between nearest neighbours
in a crystal of pure element.
(4) Atomic Packing Factor -- The fraction of the space occupied by atoms in a unit cell is known
as atomic packing factor ( APF) or simply packing factor i.e. it is the ratio of the volume of the
atoms occupying the unit cell to the volume of the unit cell relating to that structure.

Simple Cubic StructureIn SCS, the unit cell contains lattice points (atoms)only at the eight

corners Thus number of atoms per cell = No. of corners x Fraction


of atom per corner = 8 x 1/ 8 =1Therefore this cubic cell is also a primitive cell. Only polonium
exhibits this structure below 750 C .
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Coordination number N = 6,
Nearest neighbour distance = 2 r,
Lattice distance a = 2 r

Volume of all the atoms in a unit cell = 1 x 4 / 3 r3 ,

Volume of unit cell V = a3 = (2r)3


Hence the packing factor or density of packing is

PF =v / V = 4 r3 / 3 x 1/a3 = / 6 = 0.52 i.e. 52%.


SC structure is loosely packed structure.

Body Centered Cubic Structure Unit cell is as shown. It has in addition to the atoms at the
eight corners one atom at the centre. Thus there are 1/8 x 8 + 1 = 2 atoms per unit cell. The cell
is non-primitive. The primitive cell is 109 0 rhomohedron.

The corner atoms do not touch each other, but each corner atom touches the body centre atom
along the body diagonal. Coordination number is 8.
Nearest neighbour distance 2 r = a 3 / 2.
{(AC)2 = a2 + a2 = 2a2 , & (FC)2 = (AC)2 + (AF)2 = 3a2

(4 r)2 = 3a2 a = 4r/ 3 or 2r = a 3 /2}

4 r
Lattice constant a =
3
4 r 3
Volume of all the atoms in a unit cell = 2x
3
3
64 r
Volume of all the unit cell V = a3 =
3 3
3
v 8 r 3 3 3
Packing Fraction = x
3
068 or = 68%
V 3 64 r 8

B C C structure is a closely packed structure. Li, Na, K & Cr have this structure.

Face Centered Cubic Structure FFC unit cell has eight atoms at the corners of the unit cell
and six atoms at the center of the six faces. Atom at the center of the face is shared by two unit
cells. no. of atoms per unit cell is 1/8 x 8 + 1/2 x 6 = 4 . Considering the atom at the face
center as origin, it can be observed that there are twelve points surrounding it situated at a
distance equal to half the face diagonal of the unit cell. Thus the coordination number N = 12.
T.Y. P.I I/ I / I CRYSTAL PHYSICS NKapoor 4

Lattice Constant a = 4 r / 2

AC2 = AB2 + BC2 = 2a2 (4 r)2 = 2 a2 4r / 2


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a 2
Nearest neighbour distance, 2r =
2
4 r 3
Volume of all the atoms in a unit cell = 4x
3

64 r 3
Volume of all the unit cell V = a3 =
2 2
3
v 16 r 2 2 2
Packing Fraction = x
3
074 = 74%
V 3 64 r 6

Cu, Al, Pb, Ag have this structure.

Hexagonal Close Packed Structure The unit cell is as shown. It contains one atom at each
corner, one atom each at the centre of the hexagonal faces and three more atoms within the
body of the cell. Each atom touches three atoms in the layer below its plane, Six atoms in its
own plane and three atoms in the layer above. Hence coordination no. is 12. The atoms touch
each other along the edge of the hexagon
a = 2 r . The no. of atoms per unit cell = 1/2 x 2 + 12 x 1/6 = 1 + 2 + 3 = 6.
Let c be the height of the unit cell & a be the edge length.The three body atoms lie in a
horizontal plane at c / 2 from the orthocentres of the alternate equilateral triangles at the top or
base of the hexagonal cell. These three atoms just rest on the three atoms at the corner of the
triangles.

Relation between height & edge length


In the triangle ABY Cos 30o = AY/ AB

AY = AB 3 / 2 = a 3 / 2 A Y

And (AZ) 2 =(AX)2 +(ZX)2 --------- (i) B

2 2a 3 a
In triangle AXZ AX= AY
3 3x 2 3

2 2
a c a2 c2 c2 a2 2a 2
Substituting this in equ. (i) (AZ) 2 = a2 = a2
3 2 3 4 4 3 3
1 2
c 8

a 3
Volume of the unit cell Area of the base = 6 x area of the triangle AOB = 6x
1 a 3 3
ax 3 a 2
2 2 2
T.Y. P.I I/ I / I CRYSTAL PHYSICS NKapoor 6

3
volume of the cell= area of the base x height = 3 a 2 . c
2
Lattice constant a=2r
nearest neighbour distance , 2r = a
3
4 r 3 24 a
Volume of all the atoms in a unit cell , v = 6x
a3
3 3 2
1 2
v a3 2 a 2 3 2
074
Packing Fraction = V 3 3 3 c 3 3 8 6 or 74 %
3 a 2c
2
Relation between lattice constant & density of the crystal material in a cubic lattice
Avogadro number of atoms will have volume = MA /
where MA is atomic weight of the material & is the density
MA 1
volume corresponding to each atom =
NA
MA 1
n atoms in the unit cell will occupy a volume = .n = a3
NA

1 3
M
a = A n
NA

Diamond Structure Diamond structure is a f.c.c. structure with basis of two atoms, one
located at (0,0,0) and another at (1/4, 1/4, 1/4 ) associated with each lattice point. A unit cell of
this structure is shown in fig.. The structure may be viewed as resulting from the interpenetration
of two face- centered cubic sub-lattices, one sublattice having its origin at (0 ,0 ,0 ) and the
other at (1/4, 1/4, 1/4)-- that is one quarter of the way along the body diagonal. Each atom in this
structure has four nearest neighbours (occupying the corner points of a regular tetrahedron) to
which it is bonded by strong covalent bonds. It clearly means that the structure is very loose, the
maximum proportion of the available volume i.e. the packing fraction which for diamond structure
is 3 16 = 0.34 which may be filled by atoms is only 34%. The importance of this structure
will become evident when we study semiconductors. Carbon (in diamond phase) silicon,
germanium and grey-tin all crystallize in diamond structure.

Zincblende (ZnS) Structure The zincblende structure is very closely related to the diamond
structure. In fact, it is identical to the diamond structure except that the two interpenetrating f.c.c.
sublattices are of different atoms: one composed entirely of Zn atoms, the other entirely of S
atoms. This is therefore also a true face-centered cubic structure with a basis of two different
atoms. There are four units of ZnS per unit cell. The four nearest neighbours to a particular atom
in this case are of opposite kind but disposed tetrahedrally as in diamond structure. This
structure is therefore as loosely packed as the diamond structure. It makes sense to note that
this structure does not posses a centre of inversion symmetry at the mid point of a line
connecting nearest neighbour atoms whereas a diamond structure does. The compounds InSb,
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GaAs, GaSb, InP, Gap, CuF, CuCI, Agl, ZnSe, Znse, CdS, InAs, SiC, etc. crystallize with this
structure.
Sodium Chloride (NaCl) Structure --- The sodium chloride structure is shown in fig. This may
be viewed as consisting of two face-centered cubic sublattices, one of Na ions having its origin
at the point (0,0,0), and the other of CI ions, having its origin midway along a cube edge, say at
point (a/2, 0 , 0). The space lattice is therefore truly f.c.c. with a basis of one Na ion and one CI
ion separated by one-half the body diagonal of a unit cube. There are four molecules of NaCI--
Na : 0 0 0 ; 0 ; 0 ; 0
Cl : ; 0 0 ; 0 0 ; 0 0

This structure, thus, may also be considered as composed of two types of ions arranged
alternately at the lattice points of a simple cubic lattice. In crystal each ion is surrounded by six
nearest neighbours of the opposite kind (co-ordination number =6) and twelve next nearest
neighbours of the same kind as the reference ion. Representative crystals having the NaCl- type
arrangement are : LiH, NaCl, Kbr, KCI, Pbl, PbS, NH 4 I, AgBr, MgO, MnO, BaO, NiO, UO and all
alkali halides except CS CI , CS CI, CS Br, CS I at room temperature.
Cesium Chloride (CSCI) Structure The cesium chloride structure is shown in fig. This
structure may be considered as resulting from the combination of two simple cubic sublattices,
one of Cs ions and the other of Cl ions, disposed such that a corner of one sublattice is the body
center of the other. The space lattice is therefore actually simple cubic with a basis of one Cs ion
at (0 0 0) and one Cl ion at ( ) i.e. separated by one-half of the body diagonal of the
unit cube. There is only one molecule per unit cell. Each ion at the centre of a cube of ions of the
opposite kind and so the coordination number of this structure = 8. Representative crystals
having the CsCl-type structure are : TIBr, TII, NH4 Cl, RbCl (1900 ), CuZn, AgMg, LiHg, AINi,
BeCu and some other ionic crystals.

LATTICE PLANES & MILLER INDICES Lattice Planes :--- A crystal lattice may be
considered as an aggregate of a set of parallel equidistant planes, passing through the lattice
points. These are called lattice planes. For a given lattice these sets of planes can be chosen in
number of different ways the spacing between the successive planes accordingly varies, as also
the density of lattice points per unit area in each plane. The method of specifying planes is as
follows -- (1) Let the intercepts by the given plane on the three crystal axis be in the ratio pa : qb
: rc where a,b,c are the corresponding unit vectors lengths and p.q.r are integers. (2) Take the
reciprocal of p,q,r. (3) Get the smallest possible integers h,k,l such that h,k,l = p -1 : q-1 : r-1 .
These numbers h,k,l are known as Miller indices of the given set of planes and the plane is
specified as (h,k,l).Thus Miller indices may be defined as the reciprocals of the intercepts made
by the plane on the crystallographic axes when reduced to smallest numbers.
Thus all the parallel equidistant planes have the same Miller indices. Thus the miller indices
define a set of parallel planes. A plane parallel to one of the coordinate axis has an intercept of
infinity. If an intercept is negative the corresponding Miller index is written with a bar at the top
T.Y. P.I I/ I / I CRYSTAL PHYSICS NKapoor 8

e.g. 2 For planes parallel to the xz plane we have p = r = and r finite, therefore the Miller
indices are (010)

Separation Between Lattice Planes In a Cubic Crystal Consider the planes ( h,k,l). Let the
reference plane passes through the origin. The next plane (hkl) will have intersects 1/h, 1/k, 1/l
of the respective unit lengths i.e. intercepts are pa, qb, rc = ( a/h, b/k, c/l )
If Cos , Cos & Cos are the direction cosines of the normal ON then Cos 2 + Cos2 + Cos2
d d d
=1 where Cos = a h
Cos = b k
Cos = c l
2 2 2
hd kd ld
Therefore 1
a b c
d 2 d 2 d 2
d 2 1
a b c
1
d 1/ 2
d d 2 d 2
2


a b c
1 a

For cubic crystal a=b=c d= h 2 k 2 l 2 a h 2 k 2 l 2

Distribution of atoms in the atomic planes of a simple cubic crystal


(I) ( 0 1 0 ) Plane
In this plane a= 2 r
Since a2 area contains 1 atom Unit area will contain 1/ a2 = 1 / 4r2 atoms
(ii) ( 1 1 0 ) Plane
Area of the plane is 2 a2
1 1
Atoms per unit area = 2

2 a 2 4 r 2
(iii) (1 1 1 ) Plane
3
Area of the plane is a2
2
Number of atoms = 3x 1/ 6 = 1 / 2
1
2 1 1 1

Atoms per unit area = 3
3 a 2 3 4r 2
a2
2

Reciprocal space: Reciprocal space is also called Fourier space, k- space, or momentum space
T.Y. P.I I/ I / I CRYSTAL PHYSICS NKapoor 9

in contrast to real space or direct space.


The concept of the reciprocal lattice was devised to tabulate two important properties of crystal
planes: their slopes and their interplanar distances.
Definition: The reciprocal space lattice is a set of imaginary points constructed in such a way
that the direction of a vector from one point to another coincides with the direction of a normal
to the real space planes and the separation of those points (absolute value of the vector) is equal
to the reciprocal of the real interplanar distance.
It is convenient to let the reciprocal lattice vector be 2 times the reciprocal of the
interplanar distance. This convention converts the units from periods per unit length to radians
per unit length. Radians per centimeter (cm-1) are widely used units. It simplifies comparison of
different periodic phenomena. For instance k , the wavevector, has an absolute value of 2/. If
we choose the above convention, we are able to compare the two values directly. Henceforth
this convention will be used. All it does is expand the size of the reciprocal lattice.
We can describe the reciprocal lattice in the same way we describe the real ones, but we
should keep in mind the difference: one indicates the location of real objects (atoms) and has
dimensions of m, the other indicates the positions of abstract points (magnitude and direction
of momentum ) and has dimensions of m-1.
If the unit cell axes and angles of the direct cell are known by the letters a, b, c, , , , the
corresponding parameters for the reciprocal cell are written with the same symbols, adding an
asterisk: a*, b*, c*, *, *, *. It should also be clear that these reciprocal axes (a*, b*, c*) will
correspond to the vectors G100 , G010 and G001 , respectively, so that any reciprocal vector can be
expressed as a linear combination of these three reciprocal vectors:For hkl planes:
Ghkl = ha* + kb* + lc*
The geometric relationships between the direct (= real) and reciprocal cells imply the following
well-defined metric relations between them:

Construction of a reciprocal lattice from a direct one:


Pick some point as an origin, then:
a) from this origin, lay out the normal to every family of parallel planes in the direct lattice;
b) set the length of each normal equal to 2 times the reciprocal of the interplanar spacing for
its particular set of planes;
c) place a point at the end of each normal.
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reciprocal

direct

Two lattices (direct with blue points, reciprocal in green) showing their geometrical relations. For clarity it
is assumed that the third direct axis (c), not shown, is perpendicular to the screen
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Thus:
The reciprocal lattice simplifies the interpretation of x-ray diffraction from crystals
The reciprocal lattice facilitates the calculation of wave propagation in crystals (lattice
vibrations, electron waves, etc.)

Animation: http://www.xtal.iqfr.csic.es/Cristalografia/parte_04-en.html

Summarizing:

Direct lattice is a lattice in ordinary space whereas the reciprocal lattice is a lattice in the
Fourier space.

The primitive vectors in reciprocal lattice has the dimensions of (length) -1 whereas the
primitive vectors of the direct lattice have the dimensions of length

A diffraction pattern of a crystal is a map of the reciprocal lattice of the crystal whereas a
microscopic image is a map of direct lattice

When we rotate a crystal, both direct and reciprocal lattice rotates

Each point in the reciprocal lattice represents a set of parallel planes of the crystal lattice

If the coordinates of reciprocal vector G have no common factor, then G is inversely
proportional to the spacing of the lattice planes normal to G

The volume of unit cell of the reciprocal lattice is inversely proportional to the volume of
unit cell of the direct lattice

The direct lattice is the reciprocal of its own reciprocal lattice

The unit cell of the reciprocal lattice need not be parallelepiped

X ray Diffraction Basics:


Father Sir William Henry Bragg and Son Sir William Lawrence Bragg proposed that Bragg's diffraction
occurs when electromagnetic radiation or subatomic particle wave with a wavelength comparable to atomic
spacing is incident upon a crystalline sample and scattered in a specular fashion by the atoms in the system
and undergoes a constructive interference.
For a crystalline solid, the waves are scattered from lattice planes separated by the inter-planar distance d.
When the scattered waves interfere constructively, they remain in phase (demonstrated later) since the path
length of each wave is equal to an integer multiple of the wavelength. Constructive interference only occurs
for certain ' s correlating to a (hkl ) plane, specifically when the path difference is equal to n wavelengths.
The path difference between the two waves undergoing constructive interference is given by 2d sin, where
is the scattering angle. This leads to Bragg's law, which describes the condition for constructive
interference from successive crystallographic planes (hkl ) of the crystalline lattice. Wavelength of X-rays
used in crystallography: 1 - 3 ( = 10-10m) most commonly 1.54 (Cu )
Frequency = c/l =(3x108m/s) /(1.54x10-10m) 2x1018 s-1
X Ray diffraction Analysis : Braggs law

The typical set up


of X-ray diffracto-
meter geometry and its components are shown in Figure.
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Consider a plane lattice crystal with inter planar distance d . Suppose a beam of X-rays of wavelength is
incident on the crystal at an angle , the beam will be reflected in all possible atomic planes. The path
difference between any two reflected waves is equal to the integral multiple of wavelength. The ray P gets
reflected from the surface while the ray Q has to
undergo some path difference. The extra distance
traveled by the ray Q from the figure is (BC +CD).
From the diagram either BC or CD is equal to d
sin .
So the path difference is
d sin + d sin = n
2 d sin = n
Here n is the order = 1,2, 3 .This is Braggs law

The application of Bragg's LawBragg diffraction


X-ray diffraction pattern

A diffraction pattern is obtained by measuring the intensity of scattered waves as a function of scattering
angle. Very strong intensities known as Bragg peaks are obtained in the diffraction pattern when scattered
waves satisfy the Bragg's Law.
Following Bragg's law, each dot (or reflection) in the diffraction pattern above forms from the constructive
interference of X-rays passing through a crystal. The data can be used to determine the crystal's atomic
structure.

The figures above show experimental x-ray diffraction patterns of cubic SiC using synchrotron radiation. We
can see Bragg peaks clearly from the figures.
Shape and dimension of the unit cell can be deduced from Bragg peaks
Content of the unit cell (basis) determined from intensities of reflections
Thus An X-Ray diffraction pattern of the lattice Can be interpreted as a map of the reciprocal
lattice of the crystal.
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Extra
What is the need of using reciprocal lattice? Why should we not use direct lattice?
Here were my answers:
To describe crystal structures once it is known we need only direct lattice. But how to get the information
about the crystal structure , i.e. the details of atomic arrangement? The ready answer is of course X-ray
diffraction. Now X-ray diffraction is not a direct microscopic technique. We do not see the atoms directly by
this technique. We only see Bragg peaks in different positions and directions after the X-ray is scattered
from a single crystal (Debye rings for powder samples) and detected on a film or by single or multidetectors.
So we can determine the angular positions and of course their intensities. We can collect these information
and plot them somehow. What is the relationship between these information and the actual crystal structure?
We do not see directly the atoms by X-ray diffraction. We have to live with the information we have
obtained from X-ray diffraction experiments. Now it turns out that we can relate the Bragg spots (or Debye
rings) with the atomic planes of the direct lattice that you obviously like very much. The atomic planes can
be defined with the help of miller indices (hkl). So each Bragg peak we have detected and measured in the
diffraction experiment has a particular set values (hkl). But we still do not know the relationship between
the direct crystal and the Bragg position and intensity. The relationship is not obvious because the diffracted
spots are arranged in lattice, albeit on a distorted one. It is not easy to look at and understand their
arrangement. Now physicists (and crystallographers) being intelligent guys, thought of some tricks to
transform the angular information of the Bragg spots (arranged on a distorted lattice) in terms of a regular
arrangement of a lattice. This transformed arrangements bears a simple reciprocal relationship to the direct
lattice. This is called the reciprocal lattice. We can arrange the Bragg spots on this lattice and even can
ascribe intensity values to all of these spots. Now surprise surprise! Each set of direct atomic planes has
become now a point in the reciprocal lattice and carry the same miller indices (hkl) as the corresponding
atomic planes and we now even know the intensity. This reciprocal lattice has lot of symmetry that are
related to the symmetry of the direct lattice. As long as we do not know the unknown crystal structure and
analyze the diffraction data for solving the crystal structure it is convenient to stay in the space for which we
have direct experimental information. Once we analyze the data and determine the crystal structure we can
then transform the information to the direct space. You must know that these two spaces are related by
Fourier transforms. The information of the reciprocal lattice gives only the symmetry and translational
properties but not the actual atomic positions. For that we must use the intensity values corresponding to
the each reciprocal lattice point (hkl). Here I have illustrated how the reciprocal space is used to analyze the
crystal structure only. Now if you real the text book of Kittel then you will see that the same reciprocal
space is the most convenient space for the calculation of solid state properties and electronic structure. You
can do these calculations in the direct space as well but the calculations would be more difficult.
I hope that I have convinced you about the usefulness of the reciprocal space. If not then come back again
to me and ask questions.