CHEMISTRY APPLICATIONS IN ENGINEERING LABORATORY (ENG

202)
Activity 3: Crystal Structure of
DATA SHEET

Activity 3
CRYSTAL STRUCTURE OF SOLIDS

Name: De Guzman, Martin Praz Baga Instructor: Salinding, Diamaden Jr.

Dela Cruz, Peter John Gabuat Sucaldito, Melvir
Dela Cruz, Rance Christopher Chua

Sec.: 1-27 Group No.: 4 Date: October 13, 2021

DIRECTIONS: Answer the following problems. Show complete solution for the

calculations part.

1. Simple Cubic Unit Cell

(a) (b) (c)

Fig 5. Simple Cubic (SC) Unit Cell. (a) Ball-and-Stick Model (b) Space-filled Model (c) Stacking

a. Each corner atom of the unit cell would be shared by how many unit
cells? Answer: 1/8

b. Assuming the atoms as perfect spheres, how much of a corner atom is used by
just a single unit cell?
Answer: 8

c. If there are atoms at the eight corners of a simple cubic cell and each atom is
shared by eight unit cells, how many total atoms are there per simple cubic unit
cell?
8∗1
8
Answer: 1

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students
d. What is the coordination number of each atom? Coordination number is defined
as the number of nearest neighbors of an atom or ion. Write also your answer in
the summary table.
Answer: 6

e. Consider one unit cell and assume the length of the side of the cube is “a”.
Remember that “a” is the distance between the centers of two adjacent atoms.
How long is “a”, the edge of a unit cell, in terms of radius, r, of an atom? Write
your answer in the summary table.
Answer: a=2r

f. Based in the earlier questions, a simple cubic cell has the equivalent of only 1
atom. Recall the volume of sphere with radius, r, is expressed as V = 4/3 πr 3.
With this information, find the total volume of all the spheres in this unit cell,
expressed in terms of r. To do this, take the total number of atoms and multiply
it by the volume of one atom, with radius, r)
Total Number of Atoms = 1
4 3
Volume of 1 atom = πr
3
4 3
1* πr
3
4
Answer: 𝜋𝑟3
3

g. Find the volume of the entire unit cell including the empty space in terms of r.
Remember for a cube the volume, V= l x w x h. You already know the edge length
of the side in terms of “r” based in the earlier questions.
V cube =a3
V cube =(2r )3
Answer: V cube =8 r 3

h. Find the fraction of the total volume of the cube (which is the unit cell’s volume)
is occupied by the atoms. Express this as percent and write your answer in the
summary table.
V cube =8 r 3
4
V Unir Cell= π r 3
3
Total Volume of all Sphere
Total volume of the cube =
Volume of Entire Unit cell
4 3
πr
=3
8 r3
 π
= x 100%
6
Answer: 52.36%
2. Body-Centered Unit Cell

(a) (b) (c)

Fig 5. Body-Centered Cubic (BCC) Unit Cell. (a) Ball-and-Stick Model (b) Space-filled Model (c)
Stacking

a. How many unit cells share the center atom of the body-centered unit cell?
Answer: 1

b. How many total atoms are there in a body centered cubic

cell?
Corner Atom = ⅛ * 8 = 1
Center Atom = 1
Total atoms = 1+1
Answer: 2

c. What is the coordination number of the atom at the center of the body centered
unit cell? How about the coordination number of an atom at the corner of this
unit cell? Coordination number is defined as the number of nearest neighbors of
an atom or ion. Write your answer in the summary table
Answer: 8

d. Below is a body centered unit cell, write the letter “a” along the edge length.
Calculate the length of the diagonal if all sides are “a”. The dotted line refers to
the diagonal of the cubes body. Use the Pythagorean relationship c2 = a2+ b2

Length of Diagonal =
c2 = a2+
d2 = c2+ a2
c2 = a2+ a2
d2 = ¿)2+ a2 Answer: __√ 3 a __
c2 = 2a2
d2 = 2a2+ a2
c = √2 a d2 = 3a2
d= √3a
 e. Notice that the center atom and the two corner atoms along a diagonal all touch.
What is the length of the diagonal in terms of “r” the radius of the atom?

Corner atom (r) + 2*Center atom (r) + Corner atom ®

=r + 2r + r
Answer: 4r

f. Since question 2d and 2e express the length of the diagonal when the side is “a”
set them equal and solve for “a”, the side of length of a body centered unit cube.

√ 3 a = 4r
√3 a = 4 r
√3 √ 3
4 √3 4
Answer: __ a = r or r __
3 √3
g. F i n d t h e t o t a l v o
this, multiply the number of atoms in this unit cell by the volume of a single
atom with radius “r”.
Total Number of Atoms = 2
4 3
Volume of 1 atom = πr
3
4 3
2* πr
3

8 3
Answer: πr
3

h. Find the volume of the entire unit cell including the empty space in terms of r.
Remember for a cube the volume, V= l x w x h. You already know the edge length
of the side in terms of “r” based in the earlier questions.

4 64 √ 3 3
❑
Edge Length (a) = r Answer: r
√3 9
V cube =a3 64 √ 3 3 64 r 3
❑

Answer: V cube = r∨
4 3 9 √3
V cube =( r )
√3
 i. Calculate the fraction of the total volume of the cube occupied by atoms. Express
your answer in percent. Write your answer in the summary table.
3
Total volume of the 64 r
cube = 8 3
V cube = = V Unir Cell= π r
Total Volume of all Sphere √3 3
Volume of Entire Unit cell
8
Answer: 68.02%__ 3. π r3
3
= 3
64 √ 3 r
3. Face – Centered Unit Cell 9

(a) (b) (c)

Fig 7. Face-Centered Cubic (FCC) Unit Cell. (a) Ball-and-Stick Model (b) Space-filled Model (c)
Stacking

a. How many unit cells share each atom on each face of the face-centered cubic unit
cell?
Answer: 2

b. How many total atoms are there in a face centered cubic

cell.
Corner atom = ⅛ * 8 = 1
Face Centered Atom = ½ * 6 = 3
Total Atom = 3+1
Answer: 4

c. What is the coordination number of the atom on each face of the face-centered
unit cell and the coordination number of an atom at the corner of this unit cell?
Write your answer in the summary table.
Answer: 12
d. Below is a body centered unit cell, write the letter “a” along the edge length.
Look at the diagonal along the face. Calculate the length of the diagonal if all
sides are “a”. Use the Pythagorean relationship c2 = a2+ b2
 c 2 = a2 + b 2
c 2 = a2 + a2
c2 = 2a2

Answer: 𝑎√2

e. Notice that the face atom and the corner atoms along the diagonal all touch.
Solve for the length of the diagonal in terms of “r” the radius of one atom.

Corner atom (r) + 2*Face Atom (r) + Corner atom ®

=r + 2r + r

Answer: 4r

f. Since question 3d and 3e express the length of the diagonal when the side is “a”
set them equal and solve for “a”, the side of length of a face- centered unit cube.

√ 2 a = 4r
√2 a = 4 r
√2 √ 2
Answer: 4𝑟
𝑎 = √2
g. Find the total volume of the atoms in the face-centered unit cell expressed in
terms of r. Use common equations to find the volume of atoms in the unit cell. To
do this, take the volume of a sphere in terms of “r” and multiply it by the total
number of atoms represented in the unit cell.
Total Number of Atoms = 4
4 3
Volume of 1 atom = πr
3
4 3 16 3
4* πr Answer: __ π r __
3 3
 h. Using your answer of edge length from above, find the volume of the entire unit
cell which includes empty space in terms of “r”. Remember for a cube the
volume, V= l x w x h. You already know the edge length of the side in terms of
“r” based in the earlier questions.
4
Edge Length (a) = r
√2
V cube =a3
4 3
V cube =( r )
√2 ❑
Answer: __16 √ 2r 3

i. Calculate the fraction of the total volume of the cube occupied by atoms. Express
this as percent and write your answer in the summary table:
❑
V cube =16 √ 2r 3
V Unir Cell=16 /3 πr ³
Total Volume of all Sphere
Total volume of the cube =
Volume of Entire Unit cell
16 /3 πr ³
= ❑
16 √ 2 r 3
π
= x 100%
3 √2
Answer: 74.05%

SUMMARY TABLE:

SIMPLE CUBIC BODY CENTERED FACE-CENTERED

UNIT CELL CUBIC CELL CUBIC CELL
Number of atoms
1 2 4
per unit cell
Coordination
Number of atoms in 6 8 12
the unit cell
Relationship of cell
𝟒 𝟒
edge length, “a”, and a= 𝒓 a= 𝒓
a = 2r
the radius of the √𝟑 √𝟐
atom “r”
Percent of space in
the unit cell which 52.36% 68.02% 74.05%
is occupied