Crystal Structures

CHEM S126
Kha Pham
January 26, 2016

Date Performed: January 19, 2016
Partner: Jeremiah Jordan
Instructor: Lin Zhu
TA: Ibrahim Khan
-

Summary:
In this experiment, several commonly encountered crystal structures were recreated by
using Styrofoam balls and three-side cube. The models were then examined to understand the
three-dimensional arrangement of atoms and from there, other properties of the solids such as
side of unit cell, radius of atom, or density were calculated.
Type of cubic
unit cell

Primitive

Body-centered

Face-centered

Number of atoms

1

2

4

Relationship between
side and radius

l = 2r

Coordination number

6

8

12

Percent occupied
volume

52%

68%

74%

Property

Model

l=

4
√3

r

l = 2 √2 r

Calculations:
1. Relationship between the side of the unit cell and the radius of the atom
Example: In face-centered cubic unit cell, the diagonal (d) of one face of the
cubic unit equals to 4 times the atom’s radius (r)
d = 4r
Using Pythagorean’s theorem,
l=

d 4r
=
√2 √ 2

=2

√ 2r

2. Percent occupied volume =

total volume of atoms
volume of cubic unit

Example: In face-centered cubic unit cell, there are total 4 atoms
4 3 16 3
Volume of atoms = 4 x 3 π r = 3 π r
Volume of cubic unit = l3 = (2
Percent of occupied volume =

√ 2r ¿ 3 = ( 2 √ 2 ¿
16
3
3 (2 √ 2)

3

r3

= 74%

Questions:
1. Primitive cubic unit cell contains atoms that lies at every corner of the cube. A corner
atom is cut by three planes of the cube that intersect at the corner leaving one-eighth
of atom inside the unit cell. Since there are 8 corners each with 1/8 of an atom this
gives a total of 1 atom inside one cubic unit cell. In body-centered cubic unit cell,
one-eighth of each corner atoms and the whole atom in the middle lie within the unit
cell. There are 8 corners each with 1/8 of an atom and one center of the cube with one
whole atom, this gives a total of 2 atoms. Similarly, face-centered cubic unit cell
contains 8 corners each with 1/8 of an atom and 6 faces of the cube with ½ of an
atom, this gives a total of 4 atoms inside one cubic unit cell.
2. The primitive unit cell has coordination number of 6, because any one atom touches
only six others. Similarly, any one atom in body-centered unit cell touches eight other
atoms, this gives a coordination number of 8. And any one atom in face-centered
atom unit cell touches twelve others, thus its coordination number is 12.
3. The primitive cubic unit cell has percent occupied volume is 52%, this is calculated
by the percentage of total volume of atoms in one unit cell divided by the volume of
cubic unit cell. With the same method, the percent occupied volume of body-centered
cubic unit cell and face-centered cubic unit cell are, respectively, 68% and 74%

4. Because a unit cell represents the whole crystalline lattice, the density of sodium
metal can be determined by the density of one sodium cubic unit cell. The density of
one cubic unit cell is calculated by taking the total mass of atoms in one unit cell
divided by the volume of one unit cell. For the example below, the density of
primitive cubic unit cell is calculated:
22.99
−23
Mass of one sodium atom = 6.022 ×10 23 =3.818 ×1 0 g
−23

Mass of sodium atom = 3.818 ×1 0

g

Volume of cubic unit cell = (2r3) = 2 x (1.86x10-8)3 = 1.287x10-23 cm3
Density =

Mass of sodium atom
3.818 ×1 0−23
=
=2.967 g /c m3
Volume of cubicunit cell 1.287 x 10−23

Using the same method, the density of sodium atom if it is compiled of bodyfaced cubit unit cells is 0.963 g/cm3 and of face-centered cubic unit cells is 1.049
g/cm3
According to CRC Handbook of Chemistry and Physics, the density of sodium
metal is 0.9683 g/cm3. Thus, the crystal structure adopted by solid sodium is
body-centered cubic.
5. The number of carbon atoms in a unit cell of diamond can be calculated from the
mass of one carbon atom and the total mass of carbon atom in one unit cell, which
can be determined from the given volume and density.
100 cm ¿3
¿
¿
Mass of carbon atoms in one unit cell =
3.52 g 0.0454 n m3
×
׿
cm3
1
Mass of one carbon atom = 1.99x1023 g
1.59808 ×1 0−22 g
Number of carbon atoms =
1.99 x 1023 g

= 8 atoms

6. From the provided model, the sodium chloride crystal structure is face-centered
which compiled of 4 chloride anion atoms and 4 sodium cation atoms in each cubic
unit cell. The density of solid sodium chloride can be determined by the density of
each sodium chloride cubic unit cell. The mass of one cubic unit cell is the total mass
of chloride and sodium ion atoms and the total volume is the volume of one unit cell.
Total mass of one cubic unit cell = mass of chloride ions + mass of sodium ions
= 4 x 5.8867x10-23 g + 4 x 3.818x10-23 g
= 3.882 x 10-22g
Volume of one cubic unit cell = (2 x 1.16x10-8 + 2 x 1.67x10-8)3 = 1.813x10-22 cm3

Density =

3. 882 x 1 0−22 g
1.813 x 1 0−22 cm3

= 2.141 g/cm3

Compare to the result in CRC Handbook of Chemistry and Physics, the density of
sodium chloride is 2.16 g/cm3
Conclusion:
In this experiment, three types of commonly encountered cubic crystal structures were
examined. The primitive cubic system has the center of the atom lie at the corner of the cube.
Each atom at the corner is shared equally between eight adjacent cubes, thus the unit cell
contains total one atom. The body-centered cubic unit cell has atoms at each of the eight corners
of a cube plus one atom in the center of the cube. Each of the corner atoms is the corner of
another cube so the corner atoms are shared among eight unit cells. The body-centered unit cell
consists of a net total of two atoms: one in the center and eight eighths from corners atoms. The
face centered cubic structure has atoms located at each of the corners and the centers of all the
cubic faces. Each of the corner atoms is the corner of another cube so the corner atoms are
shared among eight unit cells. Additionally, each of its six face centered atoms is shared with an
adjacent atom. The faced-centered cubic unit cell consists of eight eighths from corners atoms
and six halves of the face atoms that leaves a total of four atoms. The coordination number of
primitive, body-centered, and faced-centered cubic unit cell are, respectively, 6, 8 and 12,
meaning there are 6, 8, and 12 different atoms surrounding one specific atom in the crystal
structure. And it is said that the face-centered cubic unit cell is more closely packed than the
body-centered cubic unit cell than the primitive cubic unit cell. This is shown by the percent
occupied in each cubic unit cell is respectively 74%, 68% and 52%.
By examining three different types of cubic unit cells, we learned the method to calculate
density and other properties of solid. We also learned to determine which type of cubic unit cell
is more efficient (meaning more closely packed) than the others based on the calculated percent
occupied volumes and the coordination numbers. Besides, understanding different types of cubic
unit cells is the fundamental step to understand the crystalline solids and their applications in real
life.