MODULE 3

ENG 201

THE SOLID STATE &

MATERIALS CHEMISTRY
3.2. CRYSTALLINE STRUCTURES

DEPARTMENT OF CHEMICAL ENGINEERING

UNIVERSITY OF SANTO TOMAS
MANILA, PHILIPPINES
❖ Define the three simple cubic crystalline structures.
❖ Identify the characteristics of each cubic crystalline
structures.
❖ Calculate the theoretical density of cubic crystalline
structures.

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 The atoms in a crystal are in
a regular repeating pattern
called the crystalline lattice.

Portion of a 3-D crystal lattice

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 SIMPLE CUBIC BODY-CENTERED FACE-CENTERED
(SC) CUBIC (BCC) CUBIC (FCC)

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 1/8 atom 1 whole atom ½ atom

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1. Coordination Number – the number of atoms
touching a particular atom, or the number of
nearest neighbors

2. Number of atoms in a unit cell – based on the

total contribution of the atoms composing the unit
cell

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3. Relationship of atomic radius (r) and cube edge
length (a)

4. Atomic Packing Factor (APF) – the fraction of

space occupied by atoms assuming that atoms are
hard spheres
𝒗𝒐𝒍𝒖𝒎𝒆 𝒐𝒇 𝒂𝒕𝒐𝒎𝒔 𝒊𝒏 𝒂 𝒖𝒏𝒊𝒕 𝒄𝒆𝒍𝒍
𝑨𝑷𝑭 % = ∗ 𝟏𝟎𝟎%
𝒗𝒐𝒍𝒖𝒎𝒆 𝒐𝒇 𝒖𝒏𝒊𝒕 𝒄𝒆𝒍𝒍

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➢ rare due to low packing density (only Po has this structure)
➢ close-packed directions are cube edges

Coordination Number = 6
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 𝒗𝒐𝒍𝒖𝒎𝒆 𝒐𝒇 𝒂𝒕𝒐𝒎𝒔 𝒊𝒏 𝒂 𝒖𝒏𝒊𝒕 𝒄𝒆𝒍𝒍
𝑨𝑷𝑭 % = ∗ 𝟏𝟎𝟎%
𝒗𝒐𝒍𝒖𝒎𝒆 𝒐𝒇 𝒖𝒏𝒊𝒕 𝒄𝒆𝒍𝒍
a
4 3
𝑉𝑎𝑡𝑜𝑚 = 𝑉𝑠𝑝ℎ𝑒𝑟𝑒 = 𝜋𝒓
3
R=0.5a 𝑉𝑐𝑒𝑙𝑙 = 𝑉𝑐𝑢𝑏𝑒 = 𝒂3
𝒏𝒐. 𝒐𝒇 𝒂𝒕𝒐𝒎𝒔 𝒊𝒏 𝒖𝒏𝒊𝒕 𝒄𝒆𝒍𝒍 ∗ 𝑽𝒂𝒕𝒐𝒎
𝑨𝑷𝑭 % = ∗ 𝟏𝟎𝟎%
𝑽𝒄𝒆𝒍𝒍

contains 8 x 1/8 = 1 atom/unit cell 𝟒 𝟑

𝒏𝒐. 𝒐𝒇 𝒂𝒕𝒐𝒎 ∗ 𝝅𝒓
𝑨𝑷𝑭 % = 𝟑 ∗ 𝟏𝟎𝟎%
Relationship of r and a: 𝒂𝟑
1
𝒓= 𝒂
2

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 For SC,
a

R=0.5a
x 100%

contains 8 x 1/8 = 1 atom/unit cell

𝑨𝑷𝑭𝑺𝑪 = 𝟓𝟐%
Relationship of r and a:
1
𝒓= 𝒂
2

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➢ atoms touch each other along cube diagonals
➢ contains 1 center atoms in contact with 8 corner atoms
➢ ex. chromium, tungsten, tantalum, molybdenum

Coordination Number = 8
1 center + 8 corners(1/8) = 2 atoms per unit cell
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 a a Using Pythagorean theorem (c2 = a2 + b2),
𝑐 2 = 𝑎 2 + 𝑎2 = 2a2
𝒄=𝒂 𝟐

Using Pythagorean theorem (c2 = a2 + b2),

2
4𝑟 = 2 + 2𝑎𝑎2
16𝑟 2 = 𝑎2 + 2𝑎2 = 3𝑎2
R 3 2
a 𝑟2 = 𝑎
16
𝟑
𝒓= 𝒂
𝟒

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 𝑨𝑷𝑭𝑩𝑪𝑪 = 𝟔𝟖%

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➢ atoms touch each other along face diagonals
➢ contains 6 face atoms and 8 corner atoms
➢ ex. Al, Cu, Au, Pb, Ni, Pt, Ag

Coordination Number = 12
6 face(1/2) + 8 corners (1/8) = 4 atoms/unit cell

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 Using Pythagorean theorem (c2 = a2 + b2),
4𝑟 2 = 𝑎2 + 𝑎2
16𝑟 2 = 2𝑎 2
2
2 2
𝑟 = 𝑎
a 16

𝟐
𝒓= 𝒂
𝟒

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 𝑨𝑷𝑭𝑭𝑪𝑪 = 𝟕𝟒%

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 SC BCC FCC
Coordination number 6 8 12
Number of atoms per
unit cell 1 2 4
APF (%) 52 68 74
1 3 2
Relationship of r and a 𝒓= 𝒂 𝒓= 𝒂 𝒓= 𝒂
2 4 4

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 𝒏𝑨
𝝆=
𝑽𝒄 𝑵𝑨

Where: n = no. of atoms / unit cell

A = atomic weight (g/mol)
Vc = volume / unit cell (cm3/unit cell) = a3
NA = Avogadro’s number = 6.023x1023 atoms/mol

Important conversion factors

1 cm = 107 nm = 1010 pm

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Molybdenum has an atomic radius of 0.145 nm. The volume of its cubic
unit cell is 0.0375 nm3. What is the geometry of the molybdenum unit
cell?
Given:
② Get ratio of r and a
r = 0.145 nm; Vcell = 0.0375 nm3 𝑟 0.145 𝑛𝑚
= = 0.433
𝑎 0.335 𝑛𝑚

① Calculate edge length ③ Compare values of r/a for

3
𝑎 = 3 𝑉𝑐𝑒𝑙𝑙 = 0.0375 𝑛𝑚3 each cubic unit cell structure
𝑎 = 0.335 𝑛𝑚 Geometry SC BCC FCC
Value of 𝑟 1 𝑟 3 𝑟 2
= = =
r/a 𝑎 2 𝑎 4 𝑎 4
= 𝟎. 𝟓 = 𝟎. 𝟒𝟑𝟑 = 𝟎. 𝟑𝟓𝟒

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Copper had the most essential industrial applications of the three
coinage metals [Group 1B(11)]. It has an atomic radius of 127.81 pm
and adopts the FCC crystal structure. What is the theoretical density of
copper (in g/cm3)? AW of Copper = 63.55 g/mol
Given: ① Calculate edge length from r
4 4
r = 127.81 pm 𝑎𝐹𝐶𝐶 = 𝑟= 127.81 𝑝𝑚 = 361.5013 𝑝𝑚
2 2
Geometry = FCC
② Convert pm to cm
𝒏𝑨 1 𝑐𝑚 = 1010 𝑝𝑚
𝝆=
𝑽𝑪𝒆𝒍𝒍 𝑵𝑨 1 𝑐𝑚
𝑎𝐹𝐶𝐶 = 361.5013 𝑝𝑚 ∗ 10 = 3.615𝑥10−8 𝑐𝑚
10 𝑝𝑚

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Copper had the most essential industrial applications of the three
coinage metals [Group 1B(11)]. It has an atomic radius of 127.81 pm
and adopts the FCC crystal structure. What is the theoretical density of
copper (in g/cm3)? AW of Copper = 63.55 g/mol
Given: ③ Calculate theoretical density (in g/cm3)
𝑔
r = 127.81 pm 𝑛𝐹𝐶𝐶 𝐴 4 𝑎𝑡𝑜𝑚𝑠 63.55
𝜌= = 𝑚𝑜𝑙
𝑉𝑐𝑒𝑙𝑙 𝑁𝐴 𝑎𝑡𝑜𝑚𝑠
Geometry = FCC 3.615𝑥10−8 𝑐𝑚 3 6.022𝑥1023
𝑚𝑜𝑙
𝒈
𝒏𝑨 𝝆 = 𝟖. 𝟗𝟒
𝝆= 𝒄𝒎𝟑
𝑽𝑪𝒆𝒍𝒍 𝑵𝑨

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1. Lead, Pb, is used in solders and as radiation shield. It adopts the face centered cubic unit
structure with each of the atom having a diameter of 0.35 nanometer. Find the
theoretical density of lead if the molecular weight of this metal is 207.2 g/mol.
2. Tantalum is a rare, hard, blue-gray, lustrous transition metal that is highly corrosion-
resistant. It has a density of 16.4 grams per cubic centimeter and a molecular weight of
180.948 g/mol. What is the atomic radius of Ta if it adopts the body centered cubic unit
structure.
3. Silver is a metal commonly used in jewelry and photography. It crystallizes with a FCC
unit cell 0.407 nm on an edge. What is the theoretical density of silver in g/cm3 if its
atomic weight is 107.87 g/mol?
4. Iron has an atomic weight of 55.85 g/mol and a density of 7.86 g/cm3. It crystallizes in a
cubic unit cell with an edge length of 0.286 nm. What is its geometry?
5. Vanadium atom has a radius of 131 pm and crystallizes with a BCC unit cell. Determine
the number of unit cells present in 1.5 cm3 solid sample of Vanadium.

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 THANK YOU FOR LISTENING!

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