Assignment 1

CHM607: X-Ray Diffraction: Principles and Applications

1. Write down the point groups for the following molecules: carbonate ion, [Ni(CN)
4
]
2-
, PtCl
6
-
,
chlorobenzene.
2. Write down the Miller indices for the planes that make the following intercepts: a) a, -b/2, ||c b)
2a, b/3, c/2 c) ||a, ||b, -c, d) a, -b, -3c/4.
3. How many different, unique point groups can be obtained from the symbol 422 by replacing
one of the rotation axis by roto-inversion axes of the same degree. Draw the stereographic
projection and write the standard symbols for the point groups so obtained.
4. How many planes are there in the forms {010},{-110} and {11-3} in each of the following point
groups: 2/m, -42m and m3.
5. What symmetry would be revealed by the Laue flat-film photographs when the X-ray beam is
normal to the plane in the form given in each of the examples:
Point Group Orientation
-1 {100}
mm2 {011}
23 {111}
432 {110}
6. Two nets are described by the unit cells (i) a = b; = 90 and (ii) a = b; = 120. In each case a)
what is the symmetry at each net point b) to which two dimensional system does the net belong
c) what are the results of centering the unit cell.
7. Perform the following exercises with drawings of a tetragonal P unit cell. a) Center the B faces.
Comment on the result. b) Center the A and B faces. Comment on the results c) Center all faces.
What conclusions can be drawn now?
8. PtS is tetragonal. Its crystal structure has been determined with a = 4.9, c= 6.10 and atomic
coordinates are Pt: (0,0,0), (1/2, , 0), (1/2, 0, ), (, 0, 1/2); S: (1/4, , ), (3/4, , ), (1/4, ,
) (3/4, , ). Draw a plan on (001) of a 22 array of four unit-cells. What is the lattice type?
Identify the conventional unit-cell, state its lattice type and calculate its unit-cell dimensions.
What are the coordinates of the atoms in the conventional unit-cell?
9. Pure Au and pure Cu are both cubic with atoms at (0,0,0) , (0,1/2,1/2), (1/2, 0, ) (1/2,1/2,0).
Determine the lattice type of Au, Cu and Cu
3
Au an in each case state the number of atoms
associated with each lattice point.
10. Consider the following point groups: a) 6/mmm b)4mm c) -62m d) -3
a) Show the symmetry equivalent points and symmetry elements in different stereographic
projections for the point groups and mention whether these are centrosymmetric or non-
centrosymmetric.
b) List all the non-primitive lattices possible in these point groups.
..