CHAPTER

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Materials can be broadly classified as crystalline and noncrystalline solids. In a
crystal, the arrangement of atoms is in a periodically repeating pattern, whereas
no such regularity of arrangement is found in a noncrystalline material. A
crystalline solid can be either a single crystal, where the entire solid consists of
only one crystal, or an aggregate of many crystals separated by well-defined
boundaries. In the latter form, the solid is said to be polycrystalline.
In this chapter, we introduce the elementary concepts of crystal geometry.
We first discuss the geometry of arranging points in regular patterns in space. A
crystal can be generated starting from such patterns. We then introduce the
conventions associated with representing directions and planes in crystals. We
describe in some detail the experimental method of determining simple crystal
structures using the x-ray diffraction technique.

Units
SI units
Quantity Other units
Unit Symbol
Lattice parameter a
1442443

Atomic diameter
Interplanar spacing d nanometre nm Å
Wavelength of radiation
Camera radius R millimetre mm inch
Bragg angle ! radian rad °(degree)
Note: Lengths of atomic dimensions can be expressed in units of nanometre. However,
another submultiple of the metre, the angstrom unit (Å), is still used extensively, even
though it is not a preferred submultiple. We will continue to use the angstrom unit, as it
is convenient and as the conversion to metre is straightforward. Likewise, we will
continue to use °(degree) for angle.

23
24 Crystal Geometry and Structure Determination

GEOMETRY OF CRYSTALS
3.1 The Space Lattices
Before discussing the periodic patterns of atomic arrangements in crystals, we
need to look into arrangements of points in space in periodically repeating
patterns. This leads us to the concept of a space lattice. A space lattice provides
the framework with reference to which a crystal structure can be described.
A space lattice is defined as an infinite array of points in three dimensions
in which every point has surroundings identical to that of every other point in
the array. As an example, for ease of representation on paper, consider a two-
dimensional square array of points shown in Fig. 3.1. By repeated translation of

5
1
5 2
1
1
2
1

a
Fig. 3.1 A two-dimensional square array of points gives a square lattice. Two
ways of choosing a unit cell are illustrated.

the two vectors a and b on the plane of the paper, we can generate the square
array. The magnitudes of a and b are equal and can be taken to be unity. The
angle between them is 90°; a and b are called the fundamental translation
vectors that generate the square array. To ignore end effects near the boundary,
we will assume that the array can be extended infinitely. If we locate ourselves
at any point in the array and look out in a particular direction that lies on the
plane of the paper, the scenery is the same, irrespective of where we are.
Consider the immediate surroundings of a point in the array. If we look due
north or due east from this point, we see another point at a distance of 1 unit.
Along northeast, we see the nearest point at a distance of 2 units and along
north-northeast, the nearest point is at a distance of 5 units. As this is true of
every point in the array, the array satisfies the definition given above and can be
called a two-dimensional square lattice.
 The Space Lattices 25

Example 3.1 Draw a two-dimensional pentagonal lattice.

Solution A regular pentagon has an interior angle of 108°. As 360° is not
an integral multiple of 108°, pentagons cannot be made to meet at a point bearing
a constant angle to one another. Hence, a pentagonal lattice is not possible. On the
other hand, a square or a hexagonal two-dimensional lattice is possible.
A space lattice can be defined by referring to a unit cell. The unit cell is the
smallest unit which, when repeated in space indefinitely, will generate the space
lattice. In the above example of the square lattice, the unit cell is the square
obtained by joining four neigbouring lattice points, as shown in Fig. 3.1. Since
every corner of this square is common to four unit cells meeting at that corner,
the effective number of lattice points in the unit cell is only one. Alternatively,
the unit cell can be visualized with one lattice point at the centre of the square
and with none at the corners (see Fig. 3.1).
A three-dimensional space lattice is generated by repeated translation of three
noncoplanar vectors, a, b and c. It so turns out that there are only 14
distinguishable ways of arranging points in three-dimensional space such that each
arrangement conforms to the definition of a space lattice. These 14 space lattices
are known as Bravais lattices, named after their originator. They belong to seven
crystal systems and are listed in Table 3.1 according to the crystal system.
The cubic system is defined by three mutually perpendicular translation
vectors a, b, and c, which are equal in magnitude. The angle between b and c is
, the angle between c and a is !, and that between a and b is ". This notation
about angles is general and should be consistently followed. As shown in
Table 3.1, there are three space lattices in the cubic crystal system: the simple
cubic, the body centred cubic, and the face centred cubic space lattices.

Example 3.2 Derive the effective number of lattice points in the unit cell of
the three cubic space lattices.
Solution The unit cell in all these three cases is the cube. The corners of
a cube are common to eight adjacent cubes. The faces are common to two
adjacent cubes. The body centre is not shared by any other cube. So, the
effectiveness of a corner lattice point is 1/8, that of a face centred lattice point is
1/2 and that of the body centre is 1.
Referring to Table 3.1, we can write:

Space lattice Abbreviation Effective number of lattice

points in unit cell
Simple cubic SC 1
Body centred cubic BCC 2
Face centred cubic FCC 4
26 Crystal Geometry and Structure Determination

TABLE 3.1
The Bravais Lattices
Crystal system Space lattice Unit cell
I. Cubic (1) Simple (Lattice
a=b=c points at the eight
= ! = " = 90° corners of the
unit cell)
c (2) Body centred
(Points at the eight
corners and at the
! body centre)
a
b " (3) Face centred
(Points at the eight
corners and at the
six face centres)
II. Tetragonal
a=b¹c
= ! = " = 90° (4) Simple (Points at
c the eight corners of
the unit cell)

(5) Body centred

!
a
(Points at the eight
corners and at the
b " body centre)
III. Orthorhombic
a¹b¹c
= ! = " = 90° (6) Simple (Points at
the eight corners of
the unit cell)
(7) End centred (Also
called side centred
c or base centred)
(Points at the eight
corners and at two
face centres opposite
! to each other)
a (8) Body centred (Points
" at the eight corners and
b at the body centre)
(9) Face centred
(Points at the eight
corners and at the
six face centres)
 The Space Lattices 27
TABLE 3.1 (cont.)
The Bravais Lattices
Crystal system Space lattice Unit cell
IV. Rhombohedral
a=b=c
= ! = "# ¹ 90° (10) Simple (Points at
c the eight corners of
the unit cell)
b
!
"
a
V. Hexagonal
a=b¹c
= ! = 90°
" = 120° (11) Simple [(i) Points at the
c eight corners of the unit cell
outlined by thick lines
or
(ii) Points at the
twelve corners of the
! hexagonal prism and
a
at the centres of the
b " two hexagonal faces]
VI. Monoclinic (12) Simple (Points at
a¹b¹c the eight corners of
= " = 90° ¹ ! the unit cell)
c (13) End centred
(Points at the eight
corners and at two
face centres opposite
! a to each other)
"
b
VII. Triclinic
a¹b¹c (14) Simple (Points at
¹ ! ¹ " ¹ 90° the eight corners
c of the unit cell)

!
" a
b
28 Crystal Geometry and Structure Determination

Crystals have inherent symmetry. A cubic crystal is said to have a four-fold rotation
symmetry about an axis passing through the centres of two opposite faces of the unit
cube. During each complete rotation about this axis, the crystal passes through identical
positions in space four times. The rotational, translational and reflection symmetry
operations constitute the symmetry elements of a crystal. The crystal systems in Table
3.1 are arranged in order of decreasing symmetry, the cube being the most symmetric
and the triclinic system being the least symmetric. The details of symmetry elements of a
crystal are given in books on crystallography and will not be covered here.
After the cubic system, the next less symmetric crystal system is the
tetragonal system. It is defined by three mutually perpendicular vectors, only
two of which are equal in magnitude. There are two space lattices here.

Space lattice Abbreviation Effective number of lattice

points in unit cell
Simple tetragonal ST 1
Body centred tetragonal BCT 2
It is interesting to note that there is no face centred tetragonal space lattice. Any
array of lattice points that can be represented by an FCT cell can equally well be
described by a BCT cell, as illustrated in Fig. 3.2. When there are two such
alternatives of the same crystal system available to describe the same array of
lattice points, the unit cell which has the smaller number of lattice points is
chosen for the Bravais list.

c
c
a
a a¢ a¢

Fig. 3.2 An array of lattice points that fit in an FCT unit cell should be
represented by a BCT cell (outlined by thick lines inside two adjacent FCT cells).
[For clarity, the face centred atoms on the front and back faces are omitted.]

An orthorhombic cell is defined by three unequal but mutually

perpendicular translation vectors. There are four orthorhombic space lattices.

Space lattice Abbreviation Effective number of lattice

points in unit cell
Simple orthorhombic SO 1
End centred orthorhombic ECO 2
Body centred orthorhombic BCO 2
Face centred orthorhombic FCO 4
 Space Lattices and Crystal Structures 29
As a final example, let us examine the unit cell of the hexagonal system. In
order that the hexagonal symmetry becomes evident, we can take the unit cell to
be a regular hexagonal prism, see Table 3.1. The effective number of lattice
points in this unit cell is 3. For generating the entire space lattice by translation
of the unit cell, a smaller cell with only one lattice point is used, refer Table 3.1.

Example 3.3 List the lattice (unit cell) parameters required to specify fully
the unit of each crystal system.
Solution
Crystal system To be specified Total number
axes angles of parameters
Cubic a — 1
Tetragonal a, c — 2
Orthorhombic a, b, c — 3
Rhombohedral a 2
Hexagonal a, c — 2
Monoclinic a, b, c ! 4
Triclinic a, b, c , !, " 6

3.2 Space Lattices and Crystal Structures

A space lattice is combined with a basis to generate a crystal structure.
Space lattice + Basis ® Crystal structure
In many elemental crystals, the basis is simple and consists of one atom per
lattice point. In such cases, the crystal is generated by just positioning one atom
of the element at each lattice point. For example, the crystal structures of
chromium and copper are generated as:
BCC space lattice + 1 Cr atom per lattice point ® BCC crystal of Cr
FCC space lattice + 1 Cu atom per lattice point ® FCC crystal of Cu
These crystals are called monoatomic crystals, to denote the fact that the basis is
one atom per lattice point. This adjective is often omitted. A BCC crystal means
a monoatomic BCC crystal, unless otherwise stated.
Figure 3.3 shows unit cells of monoatomic cubic crystals. The atoms are
visualized to be hard balls and are shown such that any two nearest neighbours
touch each other. This is consistent with the definition that the diameter of an
atom in an elemental crystal is the closest distance of approach between two
atoms. In the simple cubic unit cell, this distance is the cube edge. In the BCC
cell, it is half of the body diagonal. In the FCC cell, it is half of the face
diagonal. If a is the lattice parameter (cube edge), we can write:
30 Crystal Geometry and Structure Determination

(a) (b)

(c)
Fig. 3.3 Unit cells of monoatomic crystals of (a) simple cubic (SC),
(b) body centred cubic (BCC), and (c) face centred cubic (FCC) structure.

Crystal Number of nearest Closest distance of approach

(monoatomic) neighbours or atomic diameter
SC 6 a
BCC 8 a 3/2
FCC 12 a/ 2

The student should check the number of nearest neighbours listed above for each
case.
In principle, an infinite number of crystal structures can be generated by
combining different bases and different lattice parameters with the same space
lattice. In Fig. 3.4, three different bases are combined with the simple cubic
lattice. In Fig. 3.4a, the crystal is monoatomic, with just one atom at each lattice
point. For clarity, neighbouring atoms are shown separately. Figure 3.4b
illustrates a molecular crystal, with a diatomic molecule at each lattice point.
The centre of the larger atom of the molecule coincides with a lattice point,
while the smaller atom is not at a lattice point. In molecular crystals, the basis is
fully defined by giving the number and types of atoms, the internuclear distance
of separation between neighbours in the molecule and the orientation of the
molecule in relation to the unit cell. In Fig. 3.4c, the corner atoms of the cube
are of one type, but the atom at the body centre is of a different type. The basis
is two atoms, the larger one in this case at a lattice point and the smaller one
positioned half-way along the body diagonal, at the body centre, which is not a
 Crystal Directions and Planes 31

(a) (b)

(c)
Fig. 3.4 Three different crystal structures referred to the same simple cubic
lattice. [For clarity, neighbouring atoms or molecules are shown separated.]

lattice point. In the crystal, of course, the unit cell can be shifted such that the
body centre becomes a lattice point and the body corners are no longer lattice
points. This crystal should not be confused with the monoatomic BCC crystal,
where the body corner and the body centre atoms are of the same type.
The number of crystal structures known to exist runs into thousands. This
indicates that there can be more complex bases than those we have considered
above. For example, one crystal form of manganese has the structure referred to
the BCC space lattice, with 29 atoms grouped together at each lattice point. In
protein structures, the number of atoms in the basis may be as high as 10 000!
Obviously, the description of such bases would include a number of complex
details.

3.3 Crystal Directions and Planes

It is necessary to use some convention to specify directions and planes in a
crystal. For this purpose, the system devised by Miller known as Miller indices
is widely used. In Fig. 3.5, the vector r, passing through the origin o to a lattice
point, can be expressed in terms of the fundamental translation vectors a, b and
c, which form the crystal axes, as
r = rl a + r2 b + r3 c (3.1)
32 Crystal Geometry and Structure Determination

where r1, r2 and r3 are integers. The c-axis is not shown in the figure as r is
assumed to lie on the ab plane. The components of r along the three axes are:
r1 = 2, r2 = 3 and r3 = 0. Then the crystal direction denoted by r is written as
[230] in the Miller notation, with square brackets enclosing the indices.

3
2 r
b 1 2
o a
Fig. 3.5 The Miller indices of the crystal direction denoted by vector r
are [230].

If there is a negative component along a crystal axis such as –2, it is written

as 2 and read as bar 2. A family of directions is obtained by all possible
combinations of the indices, both positive and negative. The family [230], [203],
[203], [302], [320], etc., is represented by á230ñ, where the angular brackets
á ñ denote the entire family. Such a convention of representing a family is very
convenient for cubic crystals.

Example 3.4 Find the family of crystal directions represented by cube edges,
face diagonals and body diagonals of the unit cube. Give the number of
members in each family.
Solution
Direction Miller indices Number in the family
Cube edge á100ñ 6
Face diagonal á110ñ 12
Body diagonal á111ñ 8
It is left as an exercise to the student to write down the Miller indices of each
member of the three families.

The magnitude of the vector r gives the magnitude of that crystal direction.
The crystal directions [230], [460] and [1 1½ 0] all have the same direction, but
different magnitudes. Since Miller indices for directions are usually specified as
the smallest possible integers, the differences in magnitude for the above three
directions are indicated using the following convention:
[230], 2[230] and 1/2[230]
 Crystal Directions and Planes 33
The Miller indices of a crystal plane are determined as follows. Referring to the
plane shown in Fig. 3.6:
c
2 b

1 5
4
3
2
1 a
0 1 2 3 4
Fig. 3.6 A crystal plane making intercepts 2, 3 and 1 on the crystal axes a, b
and c. Its Miller indices are (326).

Step 1 Find the intercepts of the plane along the axes

a, b and c (the intercepts are measured as 2 3 1
multiples of the fundamental vectors)
1 1
Step 2 Take reciprocals of the intercepts # 2 3
1
Step 3 Convert into smallest integers in the same ratio 3 2 6
Step 4 Enclose in parentheses (326)
The factor that results in converting the reciprocals to integers may be indicated
outside the brackets, but it is usually omitted. The family of planes with
members (236), (263), (362), (326), (632); etc., is denoted by {326}, the
curly brackets { } standing for the family.

Example 3.5 Find the Miller indices of the direction r and the plane
indicated by unit normal s in Fig. 3.7.
c
3

4
b
2 s
3
2
1 1
r
a
–2 –1 1 2 3
1
Fig. 3.7 A crystal direction r and a crystal plane denoted by unit normal s.
# The
reciprocal procedure avoids the intercept of ¥ for a plane parallel to an axis, by
making it 0.
34 Crystal Geometry and Structure Determination

Solution The direction r does not pass through the origin in the figure.
As the choice of origin is arbitrary, shift the origin so that r passes through it or,
alternatively, draw a vector parallel to r and passing through the origin. Then the
Miller indices are found to be [ 1 10].
The plane s passes through the origin. Draw a parallel plane that makes the
smallest integral intercepts on the coordinate axes. The intercepts for the parallel
plane drawn in Fig. 3.7 are 3, 2 and ¥, so that the Miller indices are given by
(230).

Example 3.6 Draw a (110) and a (1 11) plane inside a cubic unit cell.
Determine the Miller indices of the direction that is common to both these
planes.
Solution In Fig. 3.8, the plane (110) is sketched using the origin O.
Shifting the origin to the opposite corner of the bottom face, the plane (1 11) is
sketched. The direction common to the two planes [110] is also shown.

(110)
c

(1 11)

b
[110]
O a
Fig. 3.8 (110) and (111) planes in a cubic unit cell, with the common direction
[110] .

Some useful conventions and results of the Miller notation are as follows:
(i) Unknown Miller indices are denoted by symbols h, k and l. For
example, for an unknown family of directions, we write áhklñ.
(ii) When the integers used in the Miller indices contain more than one
digit, the indices must be separated by commas for clarity, e.g.
(3, 10, 15).
(iii) The crystal directions of a family are not necessarily parallel to one
another. Similarly, not all members of a family of planes are parallel to
one another.
 Crystal Directions and Planes 35
(iv) By changing the signs of all the indices of a crystal direction, we
obtain the anti-parallel or opposite direction. By changing the signs of
all the indices of a plane, we obtain a plane located at the same
distance on the other side of the origin.
(v) In cubic crystals, a crystal plane and a crystal direction normal to it
have the same indices, e.g., [11 1] A (11 1) .
As a review, some common directions and planes in cubic crystals are
illustrated below:

c c

b b

a a
[010] [011]

c c

b
b
a a
[1 1 1] [112]

c c

b b

a a
(001) (110)

c c

b
a a
(1 11) (112)
36 Crystal Geometry and Structure Determination

The interplanar spacing between adjacent planes of Miller indices (hkl), dhkl,
is defined as the spacing between the first such plane and a parallel plane
passing through the origin. For example, the interplanar spacing of (100) planes
in cubic crystals is equal to the lattice parameter a. In x-ray studies, it becomes
necessary to make a distinction between parallel sets of planes such as (100) and
(200). For this purpose, the first (200) plane is taken to make an intercept of
1/2 along the a-axis, 1/2 being the reciprocal of the corresponding index. Hence,
the interplanar spacing for (200) planes is only half of that for (100) planes. In
cubic crystals, the following relationship gives the interplanar spacing as a
function of the Miller indices and the lattice parameter:
a
d{hkl} = (3.2)
h2  k 2  l2
The interplanar spacing is the same for all members of a family of planes, as the
indices are squared and summed in the denominator of Eq. (3.2).
Even though three noncoplanar vectors are sufficient to describe a plane or a
direction in any crystal, a four-digit notation, hkil, called the Miller-Bravais indices, is
used for hexagonal crystals. The use of such a notation enables crystallographically
equivalent planes or directions in a hexagonal crystal to be denoted by the same set of
indices. Three of the axes a1, a2 and a3 are coplanar and lie on the basal plane of the
hexagonal prism (see the unit cell in Table 3.1), with a 120° angle between them. The
fourth axis is the c axis perpendicular to the basal plane.
The determination of the Miller-Bravais indices is illustrated in Fig. 3.9 for the two
examples given below. The indices of a prismatic plane (one of the vertical faces of the
hexagonal prism) is of the type (10 10). It makes an intercept of 1 along at a1, is
parallel to a2 axis, makes an intercept of –1 along a3 axis and is again parallel to the
c-axis. Note that, in this notation, h + k = –i. This equality always holds good for the
Miller-Bravais indices. The indices of a direction that lies along one of the three axes
(parallel to a side of the hexagon) is of the type [2 1 10]. In the example given, the
direction is parallel to the a1 axis and is resolved into components along a2 and a3. Each
of these components being –1, the value of the first index corresponding to the a1 axis
can be obtained as – (–1 –1) = 2 from the condition that h + k = –i. This yields [2 1 10].

a2 – a3
Trace of (1010)

– a1 a1

[2110]

a3 –a2
Fig. 3.9 Plan view of the hexagonal unit cell showing the plane (1010) and the
direction [2110] in the Miller-Bravais notation.
 The Bragg Law of X-ray Diffraction 37
STRUCTURE DETERMINATION BY X-RAY DIFFRACTION
It is well known that, for visible electromagnetic radiation to be diffracted, the
spacing between lines in a two-dimensional grating must be of the same order as
the wavelength range for light (3900–7800 Å). The same principle holds good
for diffraction by the three-dimensional grating of the periodic array of atoms in
crystals. The typical interatomic spacing in crystals is 2–3 Å. So, the wavelength
of the radiation used for crystal diffraction should be in the same range. X-rays
have wavelengths in this range and are, therefore, diffracted by crystals. This
property is widely used for the study of crystal structures.

3.4 The Bragg Law of X-ray Diffraction

When electrons moving at high speeds are directed to a metal target, a small
percentage of their kinetic energy is converted into x-rays. The x-rays emitted by
the target consist of a continuous range of wavelengths, called white radiation,
by analogy with white light consisting of a range of wavelengths. The minimum
wavelength in the continuous spectrum is inversely proportional to the applied
voltage which accelerates the electrons towards the target. If the applied voltage
is sufficiently high, in addition to the white radiation, a characteristic radiation
of a specific wavelength and high intensity is also emitted by the target. The
radiation emitted by a molybdenum target at 35 kV includes both types of
radiation as illustrated in Fig. 3.10. In spectroscopic notation, the characteristic

K
8
K!

6
Relative intensity

0.6 0.8 1.0 1.2 1.4 1.6

0.0 0.2 0.4
Wavelength, Å
Fig. 3.10 The spectrum of x-rays emitted from a molybdenum target at
35 kV.
38 Crystal Geometry and Structure Determination

radiations are named K , K! , L , etc. K radiation has a high intensity and is

commonly used in diffraction studies. The wavelengths of this radiation for
typical target metals are given in Table 3.2.
TABLE 3.2
Wavelengths of K Radiation for Typical Target Metals
Target metal Mo Cu Co Fe Cr
K wavelength, Å 0.71 1.54 1.79 1.94 2.29
nm 0.071 0.154 0.179 0.194 0.229
A beam of x-rays directed at a crystal interacts with the electrons of the
atoms in the crystal. The electrons oscillate under the impact and become a new
source of electromagnetic radiation. The waves emitted by the electrons have the
same frequency as the incident x-rays. The emission is in all directions. As there
are millions of atoms in a crystal, the emission in a particular direction is the
combined effect of the oscillations of electrons of all the atoms. The emissions
will be in phase and reinforce one another only in certain specific directions,
which depend on the direction of the incident x-rays, their wavelength as well as
the spacing between atoms in the crystal. In other directions, there is destructive
interference of the emissions from different sources. The easiest way to visualize
the diffraction effects produced by the three-dimensional grating provided by the
crystal is to consider the Bragg law.
In Fig. 3.11, a set of parallel planes in a crystal is shown. A beam of x-rays
of wavelength is directed towards the crystal at an angle ! to the atomic

180 – 2
Plane 1
d
Plane 2
ds
in
Plane 3
Fig. 3.11 Illustration of the Bragg law.

planes. In Bragg law, the interaction described above between x-rays and the
electrons of the atoms is visualized as a process of reflection of x-rays by the
atomic planes. This is an equivalent description of the diffraction effects
produced by a three-dimensional grating. The atomic planes are considered to be
 The Bragg Law of X-ray Diffraction 39
semi-transparent, that is, they allow a part of the x-rays to pass through and
reflect the other part, the incident angle (called the Bragg angle) being equal
to the reflected angle. Referring to Fig. 3.11, there is a path difference between
rays reflected from plane 1 and the adjacent plane 2 in the crystal. The two
reflected rays will reinforce each other, only when this path difference is equal
to an integral multiple of the wavelength. If d is the interplanar spacing, the path
difference is twice the distance d sin , as indicated in Fig. 3.11. The Bragg
condition for reflection can therefore be written as
n! = 2d sin (3.3)
where n is an integer and ! is the wavelength of the x-rays used. A first order
reflection is obtained, if n = l; a second order reflection occurs if n = 2, and so
on.
As sin has a maximum value of 1, for a typical value of interplanar
spacing of 2 Å, Eq. (3.3) gives the upper limit of ! for obtaining a first order
reflection as 4 Å. There will be no reflection if ! is greater than 4 Å. ! can be
reduced indefinitely, obtaining reflections from other sets of planes that have
spacing less than 2 Å as well as an increasing number of higher order
reflections. A very small wavelength of the order of 0.1 Å is not necessarily an
advantage as it tends to produce other effects such as knocking off electrons
from the atoms of the crystal and getting absorbed in the process. The
wavelengths of the K radiation given in Table 3.2 for typical target metals lie in
the right range.
The Bragg equation can be used for determining the lattice parameters of
cubic crystals. Let us first consider the value that n should be assigned. A second
order reflection from (100) planes should satisfy the following Bragg condition:
2! = 2d100 sin
or
! = d100 sin (3.4)
Similarly, a first order reflection from (200) planes should satisfy the following
condition:
! = 2d200 sin (3.5)
We have earlier noted that the interplanar spacing of (100) planes is twice that
for (200) planes. So, Eqs. (3.4) and (3.5) are identical. For any incident beam of
x-rays, the Bragg angle would be the same, as the two sets of planes in
question are parallel. As Eqs. (3.4) and (3.5) are identical, the two reflections
will superimpose on each other and cannot be distinguished. By a similar
argument, it can be shown that the third order reflection from (100) planes will
superimpose on the first order reflection from (300) planes. In view of such
superimposition, there is no need to consider the variations in n separately;
instead, we take n to be unity for all reflections from parallel sets of planes such
as (100), (200), (300), (400), etc. In a crystal, it may turn out, for example, that
there is no (200) plane with atoms on it. Then, what is designated as a (200)
reflection actually refers to the second order reflection from (100) planes.