- Recognize a unit cell

- Use geometry to correlate atomic radius with unit cell edge length

- Calculate parameters relevant to crystal chemistry

We don't encounter simple cubic structure with one atom per unit cell often. However, one phase of polonium called alpha polonium has been reported to have such a structure by Beamer and Maxwell in 1946, and they re-affirm the result in 1949.

This so called **primitive** or **simple cubic** structure in the
packing of spheres contains only one atom per cubic unit.
Don't take these word for granted, work it out yourself from the diagram
shown here or one you have completed.

Since correlating atomic radius with unit cell edge of this structure is simple, we use it as a model of teaching. We ask you to calculate some relevant crystal parameters of this model.

**
Example 1
**

- the six neighboring Po atoms form an octahedron around the central Po atom with Po-Po distances of 335 pm.
- the radius of Po atom to be 168 pm,
- the
**packing fraction**= 0.52 **the density of Po is 9.23 g/cc,***Solution*

You are supposed to work on this problem. In case you have difficulty, some hints are given here to help you. These hints are given in such a way that you can work on them.- Draw the unit cell as described in the problem. The diagram here is a good start, but complete it your self.
- Mark
*R*and and work out the cell edge length in*R*. - You should remember the formula for volume of spheres of radius
*R*:

*V*_{sphere}= 4/3 p*R*^{3} - Since cell edge length
*a*= 2*R**V*_{unit cell}= (2*R*)^{3}= 8*R*^{3} - Packing fraction =
*V*_{sphere}/*V*_{unit cell}

= p / 6 = 0.52

Derive the simplified formula above, don't let your calculator do unnecessary calculations. - Density = (209/6.023e23)/(2
*R*)^{3}and convert to proper units.

*Discussion*

**packing fraction**is the factrion of space occupied by the*spherical atoms*in the structure.

**Simple cubic packing is not common. The only example of this type of structure is polonium, Po. How many atoms per unit cell are there in this structure type?****Discussion -**

The number of atoms per unit cell for structures resulting from packing are: 1 for simple cubic, 2 for bcc type, 4 for fcc type. The unit-cell edge = 2 r for this structure type.**Alpha polonium has a simple cubic packing, and its cell edge has been determined to be 336 pm. Its molar mass is 209. Calculate its density in g/cm**^{3}.

Avogadro's number = 6.023e23 atoms/mol. (e23 means *10^{23})**Discussion -**

Density = mass / volume. Use suitable formulas. Only about 52 % of the space is occupied by atoms in simple cubic packing. The density is thus not very high.**Which of the following structures has the highest packing efficiency?**

a. primitive (simple) cubic packing

b. fcc packing

c. bcc packing

d. diamond structure (see diagram here)

**Discussion -**

The order of packing efficiency in the list is

diamond < primitive cubic < bcc < hcp = fcc

The packing efficiency of fcc and hcp are the same, 74.05%.**How many atoms are there in a body centred cubic packed structure?****Discussion -**

A more general way is to say that there are two lattice point in a body centred lattice. The point is an abstract atom or group of atoms. Generalization may be hard for you. If you find this confusing, do not worry about it.**The NaCl structure belongs to a face centred lattice. How many Na**^{+}ions are there in a unit cell?**Discussion -**

The number of Na^{+}or Cl^{-}is the same as the number of spheres in a fcc packing, 4 Na^{+}and 4 Cl^{-}ions, a total of 8 ions per unit cell.