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Reciprocal Lattices and X-Ray Diffraction

Practice Problems
As a supplement to our discussion, below are some practice problems on
the topic. We will work them out together in class if we don’t run out of
time.

1. Show that the reciprocal lattice of a BCC crystal is FCC and vice versa.

2. X-Ray Scattering and Systematic Absences

a. Why can first order X-Ray diffraction be observed from the (110)
planes of a BCC crystal but not from the (110) planes of an FCC
crystal? Derive the selection rules for which planes are observed
in BCC and FCC.
b. Show that these selection rules do not depend on the composing
atoms of the crystal. In other words, show that as long as the
structure is BCC or FCC, the selection rules derived in part (a)
will hold true.
c. A powdered sample of cubic metal palladium is characterized using
collimated monochromatic X-Ray beams with wavelength 0.162
nm. In the obtained scattering pattern, peaks are observed at
the following angles (from the direction of the incident beam):
42.3◦ 49.2◦ 72.2◦ 87.4◦ 92.3◦ . Identify the lattice type and calculate
the values of the lattice constant and nearest-neighbor distance.
d. Assuming there is only one atom inside the basis, do the values
calculated in part (c) agree with the known data for palladium
(density is 12023 kg · m−3 and atomic mass is 106.4)? Account for
any discrepancy and propose a way to minimize the error.

3. Approximating Avogadro’s number using X-Ray Scattering.


Suppose that you use an XRD machine to characterize a sample of
powdered aluminum with atomic weight 27 and density 2.7 g/cm3 .
The wavelength of the incident X-Ray radiation used is λ = 0.154 nm.
The following scattering angles were observed:

19.48◦ 22.64◦ 33.00◦ 39.68◦ 41.83◦ 50.35◦ 57.05◦ 59.42◦

1
Use this information to calculate Avogadro’s number. How far off are
you from the accepted value? How can you account for this discrepancy?

4. XRD analysis of alkali-metal fullerides (Ax C60 ). For this problem,


we will use data presented from the following paper: [1] Fleming et al.,
(1991) Preparation and structure of the alkali-metal fulleride A4 C60 ,
Nature 352, pp. 701 - 703.

a. Figure 2a of [1] presents an FCC structure for A3 C60 . In the usual


representation of FCC structure, C60 molecules would be placed
on the corners: (1, 0, 0), (0, 1, 0) . . . (1, 1, 1); and the face centers:
( 12 , 12 , 0), ( 12 , 12 , 1), . . . (0, 12 , 12 ). However, Figure 2a certainly does
not look like a cube. Find a possible choice for a ”conventional”
(x, y, z) coordinates for the C60 molecule in the middle of Figure
2a.
b. Assume you perform a powder X-Ray diffraction measurement on
a Rb-doped C60 material using X-Rays of wavelength 0.195 Å.
You compare your results with [1] to determine the stoichiometry
of your compound. What are the positions (2θ, in degrees) of
the first five diffraction peaks for the three observed structures
(doping = 3, 4 and 6 in Table 2 of [1])?