Crystal Structure and Unit Cells: Making Lattice Models

Christianne Jan S. Evarientos

BSME-1, University of San Carlos
[email protected]

Abstract

I. INTRODUCTION

Solids are characterized by incompressibility, rigidity and mechanical strength. This indicates that the
molecules, atoms or ions that make up as solid is closely packed. Thus in solids we will have a well
ordered molecular, atomic or ionic arrangement. Solids can be categorized as either crystalline or
amorphous. The atoms, molecules, or ions of a crystalline solid occupies specific positions. It also
possess a rigid and a long-range order. Inside of a crystalline solid, the arrangement of the particles are
called lattice structure which depends on the nature and size of the particles involved. The forces
responsible for the stability of a crystal can be ionic forces, covalent bonds, van der Waals forces,
hydrogen bonds, or a combination of some of these forces. If the atoms or molecules are uniquely
arranged in crystalline solid or liquid we call it as a crystal structure. A crystal possess long range order
and symmetry. The main property of crystal structure is its periodicity. This periodicity is due to the
arrangement of atoms/molecules in the lattice points. The crystal structure as a whole can be considered
as the repetition of unit cell which is the basic repeating structural unit of a crystalline solid. Each sphere
represents an atom, ion or molecule and is called a lattice point. For a given crystal structure the shape of
unit cell is the same but it varies from crystal to crystal.

A. Packing Spheres
We can understand the geometric requirements for crystal formation by considering the different ways of
packing a number of identical atoms to form an ordered three-dimensional structure. The way the atoms
are arranged in layers determines the type of unit cell.

The coordination number is the number of atoms surrounding an atom in a crystal lattice. The value of the
coordination number indicates how tightly the atoms are packed together—the larger the coordination
number, the more tightly packed the atoms are. The basic repeating unit in this array of atoms is called a
Simple Cubic Cell.
 Simple cubic packing can be illustrated in a cube where the particles are arranged in straight, and
the layers are neat. This means that the arrangement are just top and bottom of each layer and the spaces
between then are left behind. The spaces leave were very large and about 52% of the available space is
actually by the spheres, making insufficient use of sphere and minimizing attractive forces between the
spheres. One important distinction among types of crystal structure is the efficiency of packing in the
given arrangement. The amount of occupied space is contrasted to the amount of empty space is a
measure of packing efficiency. Occupied volume can readily be measured by calculating the volume of
the spheres that represent the packed atoms. Total volume, the sum of the filled and empty volumes, is
determined by calculating the volume of the unit cell. The empty volume is the difference between the
total and the occupied volumes.

Body centered cubic packing is another concept, it separate the sphere to form a square-packed
plane in which they do not quite each other. The coordination number of each atom in the bcc structure is
8. The arrangement is more compact and each layer is off-set from the above layer. The spheres in the
second plane pack above the holes in the first plane. Then, the spheres in the third plane pack above the
holes in the second plane. Sphere in the fourth plane pack above the third plane, and so on. As the spaces
used are much higher compare to the simple cubic packing thus, about 68% of the available spaces are
quite efficient for this solid.
 The Face Centered Cubic is roughly similar to the body centered cubic, in which six spheres are
centered at each corner of a cube. That is where the similarities end however, as a sphere resides on each
face between its four adjacent corner-centered spheres. This is an extremely efficient packing structure, as
the APF is 0.74: the highest ratio possible. Four atoms make up one unit.

B. Closest Packing
The term "closest packed structures" refers to the most tightly packed or space-efficient composition of
crystal structures (lattices). Imagine an atom in a crystal lattice as a sphere. While cubes may easily be
stacked to fill up all empty space, unfilled space will always exist in the packing of spheres. To maximize
the efficiency of packing and minimize the volume of unfilled space, the spheres must be arranged as
close as possible to each other. These arrangements are called closest packed structures. The two
simplest close-packed arrangements are hexagonal closest packing and cubic closest packing. In a
hexagonal closest packed structure, the third layer has the same arrangement of spheres as the first layer
and covers all the tetrahedral holes. Since the structure repeats itself after every two layers, the stacking
for hcp may be described as "a-b-a-b-a-b." The atoms in a hexagonal closest packed structure efficiently
occupy 74% of space while 26% is empty space. The arrangement in a cubic closest packing also
efficiently fills up 74% of space. Similar to hexagonal closest packing, the second layer of spheres is
placed on to of half of the depressions of the first layer. The third layer is completely different than that
first two layers and is stacked in the depressions of the second layer, thus covering all of the octahedral
holes. The spheres in the third layer are not in line with those in layer A, and the structure does not repeat
until a fourth layer is added. The fourth layer is the same as the first layer, so the arrangement of layers is
"a-b-c-a-b-c."
 II. METHODOLOGY
There are four parts in the experiment. The material that was being used was a modeling clay of two
different colors.
In Simple Cubic Lattice, the clay was molded in spheres with uniform sizes as possible and was formed
as many spheres as needed. A 4-ball unit was placed on top of its identical 4-ball unit. Upon placing the
third 4-ball unit, the model was extended in the x direction in order to have two-unit cells. Then, it was
extended in the y direction by using a 6-ball unit and a 9-ball unit was used in the z direction. This will
form a cube containing eight-unit cells. After which, focus on one-unit cell and record the edge length of
it in terms of sphere radius to be able to calculate the total volume of the unit cell. The fraction of the
sphere was recorded so as to be able to calculate the volume of the sphere. Using the values for the total
volume and occupied volume, the empty volume was calculated. The percentage and the coordination
number was lastly being determined.

In Body-centered cubic lattice, a single ball and two 4-ball units are being constructed by taping them
together with toothpicks. The single sphere was being placed in the depression formed in the middle of
the first layer, then laying the third layer on top so that its spheres are directly over those of the first layer.
The edge length was then calculated using geometry and data from its body diagonal. The total volume
together with the volume of spheres and the empty volume was then recorded. The percentage of the unit
cell was calculated and lastly, the coordination number.

In Face-centered cubic lattice, three layers was being assembled where the second layer was placed in
between the first and third layer. Same goes with SCC and BCC, total volume of the unit cell was being
calculated together with its volume and the empty volume. The percentage of b unit cell and its
coordination number was then recorded and calculated.
The last experiment is entitled as the Empty volume determination of aluminum where a sample of an
aluminum is being given alongside with its volume and atomic radius. The total number of atoms and the
volume of the individual atom was being used in order to calculate the actual volume occupied as well as
the percent empty space in the aluminum sample. The aluminum's kind of unit cell was then being
examined.

III. RESULTS AND DISCUSSION

A. Simple Cubic Lattice
DATA TABLE
Edge length, a of unit cell in terms of sphere A=2r
radius r
Total volume of unit cell in terms of r 𝑉 = 8𝑟 3
Fraction of sphere hidden in the center of the 1
27-all model 8

Number of spheres equivalent within a 1 sphere

simple cubic cell
Volume of Sphere(s) 4
𝑉 = 𝜋𝑟 3 = 4.19 𝑟 3
3

Empty volume 3.8 𝑟 3

% of unit cell that is occupied space 52.3%
% of unit cell that is empty space 47.6%
Coordination number 6

In simple cubic cell, atoms at adjacent corners of this unit cell are in contact with each other, so the edge
length of this cell is equal to two atomic radii, or one atomic diameter. A cubic unit cell contains only the
parts of these atoms that are within it. Since an atom at a corner of a simple cubic unit cell is contained by
a total of eight unit cells, only one-eighth of that atom is within a specific unit cell. And since each simple

cubic unit cell has one atom at each of its eight “corners,” there is atom within one simple
cubic unit cell.

Volume of atoms in unit cell Volume of unit cell=

 𝑉𝑠𝑝ℎ𝑒𝑟𝑒𝑠
The percentage of the space occupied in the unit cell is 𝑉𝑐𝑒𝑙𝑙
𝑥100 . Thus, getting 52.3 % of the

occupied space, making insufficient use of sphere and minimizing attractive forces between the spheres.

B. Body Centered Cubic Lattice

DATA TABLE
Body diagonal length, in terms of sphere B=4r
radius r
Value of edge length a in terms of r 𝑎 = 2.3𝑟
Total volume of unit cell in terms of r Vt=12.167 𝑟 3

Equivalent number of spheres comprising 2 spheres

this unit cell
Volume of Spheres comprising the unit cell 8.4 𝑟 3
Empty volume in terms of r 3.767𝑟 3
% of unit cell that is occupied space 68%
% of unit cell that is empty space 32%
Coordination number 8

In a body centered cube, there will be one atom at the centre along with 8 corner atoms. This corner atom
is shared by 8 unit cell and the atom at the centre is not a shared one. Therefore no. of atoms per unit cell=
(1/8)*8(corner atoms)+1(body centre)=2.
Consider a cube of side ‘a’, and atoms of radius ‘r’ are placed at corners and at the body centre. Length of
body diagonal, √3a=4r.

Volume of atoms in unit cell

Volume of unit cell

In their arrangement, the layers are linear and more organized. As the spaces used are much higher
compare to the simple cubic packing thus, about 68% of the available spaces are quite efficient for this
solid.

C. Face centered cubic lattice

DATA TABLE
Total volume of unit cell in terms of r Vt=22.63𝑟 3
Equivalent number of spheres comprising 4 spheres
this unit cell
Volume of Spheres comprising the unit cell 16.8𝑟 3
Empty volume in terms of r 5.83𝑟 3
% of unit cell that is occupied space 74%
% of unit cell that is empty space 26%
Coordination number 12

In a face centered cube, each face possess one atom along with 8 corner atoms. The atoms at the faces are
equally shared by two unit cell. Corner atoms by 8 unit cells. So the no. of atoms per unit cell
is=(1/8)*8(corner atoms)+(1/2)*6(atoms at face)=4.

Volume of unit cell Volume of unit cell

In their arrangement, the layers are linear and more organized. The arrangement is more compact and
each layer is off-set from the above layer. As the spaces used are much higher compare to the simple
cubic packing thus, about 68% of the available spaces are quite efficient for this solid.
IV. CONCLUSION