MaterialsScienceandEngineering:2ndyear,2011:CRYSTALLOGRAPHY

Classwork8:Systematic absences and structure factor

1. Why are there no reflections at N = 7, 15, 23 for a cubic primitive crystal?

Answers 1.
Because is never equal to 7, 15 or 23.

2. The X-ray powder photograph, taken with CuK radiation ( = 1.5418 ), of the sodium
tungsten bronze Na0.8WO3, which is cubic, has lines at the following Bragg angles:
11.60, 15.52, 20.38, 23.71, 26.71, 29.50, 34.65, 37.09, 39.49, 41.81, 44.13,
46.45, 48.78, 53.52, 55.98, 58.52, 61.19

Index these lines, determine the lattice type, and evaluate the unit-cell dimension .
Answers 2.
4 sin 4 sin 1

0.068
11.6 0.068 1
15.52 0.1205 1.77
20.38 0.2041 3
23.71 0.2721 4
26.71 0.3399 5
29.50 0.408 6
34.64 0.5495 8.08

So we can say that it is a primitive lattice and 3.83. N cant be equal to 7 (as
shown above). Always calculate with the biggest angle.

3. Plutonium sulphide, PuS, is cubic and the eight lines of the lowest Bragg angle on its X-ray
powder photograph, taken with CuK radiation, have the following values of :
13.95, 16.17, 23.19, 27.50, 28.84, 33.84, 37.37, 38.51

Index these lines , determine the lattice type and evaluate the unit cell dimension

Answers 3.
4 sin 4 sin 1 4 sin 2 4 sin 3

0.09779 0.09779 0.09779
0.09779 1 2 3
13.95
0.1305 1.335 2.668 4
16.17
0.2609 2.66 5.3359 8
23.19
0.3587 3.668 7.336 11
27.50


0.6524 6.6711 13.34 20
38.51
 So we can see that it is a fcc lattice and 5.54.

4. The crystal structure of zincblende ZnS, is face centred cubic with one formula unit per
lattice point. For a Zn atom placed at the origin of the unit cell and a S atom at ,, write
down and simplify the expression for the structure factor of zincblende. Evaluate the
intensities of the (111), (200), and (220) reflections assuming that atomic scattering factors
are proportional to atomic number.
Answers 4.

cos 2 sin 2

cos 2 sin 2 cos 2

sin 2

With 30, 16; 0, 0, 0 ; , ,

111 18496 200 3136 220 33856

5. At low temperatures Cu3Au is cubic with one formula unit per unit cell. If Au is placed at the
origin, then the Cu atoms will be situated at 0, 0, and 0. Write down an
expression for the structure factor F hkl . What will be the form of the structure factor:
i. when h,k,l are all even or all odd,
ii. when h,k,l are mixed
Index the nine lines of lowest Bragg angle in the powder pattern of ordered Cu3Au and
indicate whether each line is strong or weak.
At higher temperature Cu3Au becomes disordered and has a random distribution of Cu
and Au atoms over the lattice points of a cubic F (fcc) lattice. The unit cell dimensions of
ordered and disordered Cu3Au are very similar. How do their powder patterns differ?

Answers 5.

, 0,0,0 and 0, , , 0, , , 0 so we
see that 1 1 1

If h,k,l are all even or all odd, 3

If h,k,l are mixed even and odd,

100 , 110 , 111 , 200 , 210 , 211 , 220 , 300 , 310

in the powder, only the type with h,k,l all even or odd remains strong, the other goes to zero
intensity.