d-spacing

Lattice planes and Miller Indices

Systematic Absences
• Due to symmetry, certain reflections cancel each other
out.
• These are non-random – hence “systematic absences”
• For each Bravais lattice, there are thus rules for
allowed reflections:

P: no restrictions (all allowed)

I: h+k+l =2n allowed
F: h,k,l all odd or all even
 Systematic Absences
The presence of translational symmetry elements and centering in the real lattice causes
some series of reflections to be absent – we will deal with this in more detail when we look
at structure factors.

The presence of systematic absences can be

understood in a simple way from Bragg’s Law. If a
set of lattice planes occupy a position such that they
reflect X-rays completely out-of-phase with another
set of lattice planes, then no reflection will be
observed. I.e. although the Bragg condition is
satisfied for the sets of planes in question, the
destructive interference “extinguishes” the
reflection. This situation only arises if there are
translational symmetry elements or centering in the
crystal lattice.

e.g. the (001) reflection in a cubic I lattice (BCC) is absent.

Consider the additional path lengths vs. beam “1”:
For “2” it is 2d sin(q); for “3” it is 2(d/2) sin(q), thus the rays from “3” will be
exactly out-of-phase with those of “2” and no reflection will be observed.
Reflection Conditions
So for each Bravais lattice:
PRIMITIVE BODY FACE
h2 + k 2 + l2 All possible h+k+l=2n h,k,l all odd/even
1 100
2 110 110
3 111 111
4 200 200 200
5 210
6 211 211
8 220 220 220
9 2 2 1, 3 0 0
10 310 310
11 311 311
12 222 222 222
13 320
14 321 321
16 400 400 400
Worked Example
 Worked Example cont…
Step 1: Identify the peaks and their proper 2 values. Eight peaks for this pattern.
 Worked Example cont…
Step 2: Determine sin2
 Worked Example cont…
Step 3: Calculate the ratio sin2/ sin2min and multiply by the appropriate integers.
 Worked Example cont…
Step 4: Select the result from (3) that yields h2 + k2 + l2 as a series of integers.
 Worked Example cont…
Step 5: Compare results with the sequences of h2 + k2 + l2 values to identify the Bravais
lattice.
 Worked Example cont…
Step 6: Calculate lattice parameters
 Analytical
Recall:

2
Let K  then
4a 2

For any cubic system, h2 + k2 + l2 = 1,2,3,4,5,6,8,9,10,11,12,…

If we determine sin2 for each peak and divide the values by
the integers 2,3,4,5,6,8,9,10,11…, we can obtain a common
quotient, which is the value of K
Application of XRD
XRD is a nondestructive technique. Some of the uses of x-ray
diffraction are;

1. Differentiation between crystalline and amorphous materials;

2. Determination of the structure of crystalline materials;
3. Determination of electron distribution within the atoms, and
throughout the unit cell;
4. Measurement of strain and small grain size…..etc

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Advantages and disadvantages of X-rays
Advantages;
• X-ray is the cheapest, the most convenient and widely used method.
• X-rays are not absorbed very much by air, so the specimen need not be in an
evacuated chamber.
Disadvantage;
• They do not interact very strongly with lighter elements.

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