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RDGcrystalstruct

# RDGcrystalstruct

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03/18/2014

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Reading: Crystal Structures with Cubic Unit Cells
Revised 5/3/04
1
CRYSTAL STRUCTURES WITH CUBIC UNIT CELLS
Crystalline solids are a three dimensional collection of individual atoms, ions, or whole
molecules organized in repeating patterns. These atoms, ions, or molecules are called
lattice points and are typically visualized as round spheres. The two dimensional layers
of a solid are created by packing the lattice point \u201cspheres\u201d into square or closed packed
arrays. (Figure 1).Which packing arrangement makes the most efficient use of space?
square array
close-packed array
Figure 1:Two possible arrangements for identical atoms in a 2-D structure

Stacking the two dimensional layers on top of each other creates a three dimensional
lattice point arrangement represented by a unit cell. A unit cell is the smallest collection
of lattice points that can be repeated to create the crystalline solid. The solid can be
envisioned as the result of the stacking a great number of unit cells together. The unit
cell of a solid is determined by the type of layer (square or close packed), the way each
successive layer is placed on the layer below, and the coordination number for each
lattice point (the number of \u201cspheres\u201d touching the \u201csphere\u201d of interest.)

Primitive (Simple) Cubic Structure

Placing a second square array layer directly over a first square array layer forms a
"simple cubic" structure. The simple \u201ccube\u201d appearance of the resulting unit cell (Figure
3a) is the basis for the name of this three dimensional structure. This packing
arrangement is often symbolized as "AA...", the letters refer to the repeating order of the
layers, starting with the bottom layer. The coordination number of each lattice point is
six. This becomes apparent when inspecting part of an adjacent unit cell (Figure 3b).
The unit cell in Figure 3a appears to contain eight corner spheres, however, the total

Reading: Crystal Structures with Cubic Unit Cells
Revised 5/3/04
2
number of spheres within the unit cell is 1 (only 1/8th of each sphere is actually inside the
unit cell). The remaining 7/8ths of each corner sphere resides in 7 adjacent unit cells.
Figure 3a:
Square Array Layering
Figure 3b:
Simple Cubic
Figure 3c:
Space Filling Simple Cubic

The considerable space shown between the spheres in Figures 3a is misleading: lattice
points in solids touch as shown in Figure 3b. For example, the distance between the
centers of two adjacent metal atoms is equal to the sum of their radii. Refer again to
Figure 3a and imagine the adjacent atoms are touching. The edge of the unit cell is then
equal to 2r (where r = radius of the atom or ion) and the value of the face diagonal as a
function of r can be found by applying Pythagorean\u2019s theorem (a2 + b2 = c2) to the right
triangle created by two edges and a face diagonal (Figure 4a). Reapplication of the
theorem to another right triangle created by an edge, a face diagonal, and the body
diagonal allows for the determination of the body diagonal as a function of r (Figure 4b).

edge
edge
edge
Figure 4a
Figure 4b
Reading: Crystal Structures with Cubic Unit Cells
Revised 5/3/04
3

Few metals adopt the simple cubic structure because of inefficient use of space. The
density of a crystalline solid is related to its "percent packing efficiency" (1). The
packing efficiency of a simple cubic structure is only about 52%. (48% is empty space!)

How would you find the volume of a unit cell and the volume of atoms in a unit cell?
(1)
% packing efficiency = volume of atoms in a unit cell x 100
volume of unit cell
Body Centered Cubic Structure

A more efficiently packed cubic structure is the "body-centered cubic" (bcc). The first
layer of a square array is expanded slightly in all directions. Then, the second layer is
shifted so its spheres nestle in the spaces of the first layer (Figures 5a, b). This repeating
order of the layers is often symbolized as "ABA...". Like Figure 3, the considerable
space shown between the spheres in Figures 5 is misleading: spheres are closely packed
in bcc solids and touch along the body diagonal. The packing efficiency of the bcc
structure is about 68%. The coordination number for an atom in the bcc structure is
eight.How many total atoms are there in the unit cell for a bcc structure? Draw a

diagonal line connecting the three atoms marked with an "x" in Figure 5b. Assuming the atoms marked "x" are the same size, tightly packed and touching, what is the value of this body diagonal as a function of r, the radius? Find the edge and volume of the cell as a function of r.

x
x
x
Figure 5a:
Square Array Layering
Figure 5b:
Body Ctr\u2019d Cubic (bcc)
Figure 5c:
Space Filling bcc