DEFINITION OF TERMS

In crystallography, atomic packing factor (APF), packing

efficiency or packing fraction is the fraction of volume in a crystal
structure that is occupied by constituent particles. It is dimensionless
and always less than unity. In atomic systems, by convention, the APF
is determined by assuming that atoms are rigid spheres. The radius of
the spheres is taen to be the ma!imal value such that the atoms do not
overlap. For one"component crystals (those that contain only one type
of particle), the pacing fraction is represented mathematically by
where N
particle
is the number of particles in the unit cell, V
particle
is the
volume of each particle, and V
unit cell
is the volume occupied by the
unit cell.
In chemistry and crystallography, the coordination number of a central
atom in a molecule or crystal is the number of its nearest neighbours.
This number is determined somewhat differently for molecules than for
crystals. In materials science, the bulk coordination number of a
given atom in the interior of a crystal lattice is the number of atoms
touching the given atom.
#e!agonal close"paced (hcp)$ %.&'
The highest bul coordination number is (), found in
both he!agonal close"paced
Face"centered cubic (fcc)$ %.&'
*(+
,ody"centered cubic (bcc)$ %.-.
*(+

The bul coordination number for this structure is therefore .
/imple cubic$ %.0)
*(+

These unit cells are important for two reasons. First, a number of metals, ionic solids,
and intermetallic compounds crystallize in cubic unit cells. Second, it is relatively easy
to do calculations with these unit cells because the cell-edge lengths are all the same
and the cell angles are all 90.
The simple cubic unit cell is the simplest repeating unit in a simple cubic structure.
ach corner of the unit cell is defined by a lattice point at which an atom, ion, or
molecule can be found in the crystal. !y convention, the edge of a unit cell always
connects e"uivalent points. ach of the eight corners of the unit cell therefore must
contain an identical particle. #ther particles can be present on the edges or faces of
the unit cell, or within the body of the unit cell. !ut the minimum that must be
present for the unit cell to be classified as simple cubic is eight e"uivalent particles on
the eight corners.
The body-centered cubic unit cell is the simplest repeating unit in a body-centered
cubic structure. #nce again, there are eight identical particles on the eight corners of
the unit cell. $owever, this time there is a ninth identical particle in the center of the
body of the unit cell.
The face-centered cubic unit cell also starts with identical particles on the eight
corners of the cube. !ut this structure also contains the same particles in the centers
of the si% faces of the unit cell, for a total of &' identical lattice points.
The face-centered cubic unit cell is the simplest repeating unit in a cubic closest-
pac(ed structure. )n fact, the presence of face-centered cubic unit cells in this
structure e%plains why the structure is (nown as cubic closest-pac(ed.
The body-centered cubic unit cell is a cube (all sides of the same length
and all face perpendicular to each other) with an atom at each corner of
the unit cell and an atom in the center of the unit cell.
We can think of this unit cell as made by stuffing another atom into the
center of the simple cubic lattice, slightly spreading the corners. Thus,
the corner spheres no longer quite touch one another, but do touch the
center. The diagonal through the body of the cube is 4 (sphere radius).
The packing efficiency of a bcc lattice is considerably higher than that
of a simple cubic! "#.$% &
The higher coordination number and packing efficency mean that this
lattice uses space more efficiently than simple cubic.
At room temperatures, elements Li, Na, K, Rb, Ba, V, Cr an Fe !a"e
stru#tures t!at #an be es#ribe as bo$ #entre #ubi# %b##& pa#'in( o)
sp!eres*
Body-centered cubic[edit]
,11 structure
The primitive unit cell for the body"centered cubic crystal structure
contains several fractions taen from nine atoms$ one on each corner of
the cube and one atom in the center. ,ecause the volume of each of the
eight corner atoms is shared between eight ad2acent cells, each ,11
cell contains the e3uivalent volume of two atoms (one central and one
on the corner).
4ach corner atom touches the center atom. A line that is drawn from
one corner of the cube through the center and to the other corner
passes through 'r, where r is the radius of an atom. ,y geometry, the
length of the diagonal is a56. Therefore, the length of each side of the
,11 structure can be related to the radius of the atom by
7nowing this and the formula for the volume of a sphere, it becomes
possible to calculate the APF as follows$
Hexagonal close-packed[edit]
#1P structure
For the he!agonal close"paced structure the derivation is
similar. #ere the unit cell is a he!agonal prism containing si!
atoms. 8et a be the side length of its base and c be its height.
Then$
It is then possible to calculate the APF as follows$
Simple Cubic
Unit Cells
/imple 1ubic unit cells indicate when
lattice points are only at the corners.
They are the simplest (hence the title)
repetitive unit cell. The lattice points at
the corners mae it easier for metals,
ions, or molecules to be found within the
crystalline structure. This phenomena is
rare due to the low pacing of density,
but the closed paced directions give the cube shape.
/ince the edges of each unit cell are e3uidistant, each unit cell is identical. In order to
be labeled as a 9/imple 1ubic9 unit cell, each eight cornered same particle must at
each of the eight corners. This unit cell only contains one atom. Its pacing efficiency
is about 0):.
To pacing efficiency, we multiply eight corners by one"eighth (for only one"eighth of
the atom is part of each unit cell), giving us one atom.
8 Corners of a given atom x 1/8 of the
given atom's unit cell = 1 atom
To calculate edge length in terms of r the e3uation is as follows$
2r
An e!ample of a /imple 1ubic unit cell is Polonium.
Body-centered Cubic Unit
Cells
,ody"centered 1ubic (,11) unit cells indicate where the lattice points appear not
only at the corners but in the center of the unit cell as well. The atoms touch one
another along the cube;s diagonal crossing, but the atoms don;t touch the edge of the
cube. All atoms are identical. This type of unit cell is more common than that of the
/imple 1ubic unit cell due to tightly paced atoms. Its pacing efficiency is about
-.: compared to the /imple 1ubic unit cell;s 0):.
This unit cells contains two atoms.
To determine this, we multiply the
previous eight corners by one"eighth
and add one for the additional lattice
point in the center.
(8 Corners of a given atom x 1/8 of the
given atom's unit cell) 1 additional
lattice point = 2 atoms
To calculate edge length in terms of r the
e3uation is as follows$
/ome e!amples of ,11s are Iron,
1hromium, and Potassium.
It is a common mistae for 1s1l to be
considered bcc, but it is not. Instead, it is
non"closed paced.
Face-centered Cubic Unit Cells
Face"centered 1ubic (F11) unit cells indicate where the lattice points are at both
corners and on each face of the cell.
This is a more common type of unit cell since the atoms are more tightly paced than
that of a /imple 1ubic unit cell. 8ie the ,11, the atoms don;t touch the edge of the
cube, but rather the atoms touch diagonal to each face. Its pacing efficiency is the
highest with a percentage of &':. Atoms touch one another along the face
diagonals. All atoms are identical.
This unit cell contains four atoms.
To determine this, we tae the e3uation from the aforementioned /imple 1ubic unit
cell andadd to the parenthesi<ed si! faces of the unit cell multiplied by one"half (due
to the lattice points on each face of the cubic cell).
(8 corners of a given atom x 1/8 of the given atom's unit cell)
(! faces x 1/2 contri"ution) = # atoms
To calculate edge length in terms of r the e3uation is as follows$
/ome e!amples of F11s are gold and silver.
'amples of hcp metals include (inc, titanium, and cobalt.