Name: Janssen P.

Elopre Program & Year Level: BSEE - IV

Instructor: Engr. Romie Laranjo Subject: Materials Science & Engineering

Assignment:

12.18 Cadmium sulfide (CdS) has a cubic unit cell, and from x-ray diffraction data, it is known
that the cell edge length is 0.582 nm. If the measured density is 4.82 g/cm 3, how many CD2+ and
S2- ions are there per unit cell?

Given Data:

Cell edge length, α = 0.582 nm = 5.82 x 10-8 cm

Density, ρ = 4.82 g/cm3

Atomic weight of Cd = 112.41 g/mol

Atomic weight of S = 32.06 g/mol

Avogadro’s number, NA = 6.022 x 1023 mol-1

Formula:
𝒏′ (∑ 𝑨𝑪 + ∑ 𝑨𝑨 )
𝛒= ; ρ = density n’ = no. of formula units per unit cell
𝑽𝒄 𝑵𝑨

VC = the unit cell volume NA = Avogadro’s number

∑AC = sum of the atomic weights of all cations in the formula unit

∑AA = sum of the atomic weights of all anions in the formula unit

Solution:
ρ 𝑉𝑐 𝑁𝐴
𝑛′ =
(∑ 𝐴𝐶 + ∑ 𝐴𝐴 )
Solve for VC:

VC = α3 = (5.82 x 10-8)3 cm3 = 1.975 x 10-22 cm3

g 𝑖𝑜𝑛𝑠
(4.82 3 ) (1.975 x 10−22 𝑐𝑚3 ) (6.022 x 1023 𝑚𝑜𝑙 )
𝑛′ = 𝑐𝑚
𝑔 𝑔
(112.41 𝑚𝑜𝑙 + 32.06 𝑚𝑜𝑙 )

𝑛′ = 3.968 ≈ 4 𝑖𝑜𝑛𝑠 𝑝𝑒𝑟 𝑢𝑛𝑖𝑡 𝑐𝑒𝑙𝑙

∴ The number of CD2+ and S2- ions per unit cell is 4 CD2+ ions and 4 S2- ions.
12.19

(a) Using the ionic radii in Table 12.3, compute the theoretical density of CsCl. (Hint: Use a
modification of the result of Problem 3.3.)

Given Data (from Table 12.3):

Ionic radius of Cs+ = 0.170 nm

Ionic radius of Cl- = 0.181 nm

Atomic weight of Cs = 132.91 g/mol

Atomic weight of Cl = 35.45 g/mol

Avogadro’s number, NA = 6.022 x 1023 mol-1

CsCl crystal structure: Cesium chloride has a simple cubic structure, n’ = 1

Formula:
𝒏′ (∑ 𝑨𝑪 + ∑ 𝑨𝑨 )
𝛒= ; ρ = density n’ = no. of formula units per unit cell
𝑽𝒄 𝑵𝑨

VC = the unit cell volume NA = Avogadro’s number

∑AC = sum of the atomic weights of all cations in the formula unit

∑AA = sum of the atomic weights of all anions in the formula unit

Solution:

𝑛′ (∑ 𝐴𝐶 + ∑ 𝐴𝐴 )
ρ=
𝑉𝑐 𝑁𝐴
Solve for VC:

V C = α3
Face diagonal = √𝑎2 + 𝑎2 = √2𝑎
2
Body diagonal = √(√2𝑎) + 𝑎2 = √2𝑎2 + 𝑎2 = √3𝑎2 = √3𝑎
Body diagonal = 2RT = √3𝑎
2𝑅𝑇 2 (0.170 𝑛𝑚 + 0.181 𝑛𝑚 )
𝑎= = = 0.405 𝑛𝑚
√3 √3

100 𝑐𝑚
𝑎 = (0.405 x 10−9 𝑚) x = 4.05 x 10−8 c𝑚
1𝑚

VC = α3 = (4.05 x 10-8)3 cm3 = 6.643 x 10-23 cm3

 𝑔 𝑔
(1 𝑖𝑜𝑛) (132.91 + 35.45 )
𝑚𝑜𝑙 𝑚𝑜𝑙
ρ= 𝑖𝑜𝑛𝑠
(6.643 x 10−23 𝑐𝑚) (6.022 x 1023 )
𝑚𝑜𝑙
𝑔
ρ = 4.209
𝑐𝑚3

∴ The theoretical density of CsCl is 4.209 g/cm3.

(b) The measured density is 3.99 g/cm3. How do you explain the slight discrepancy between your
calculated value and the measured one?

Theoretical density = 4.209 g/cm3

Measured density = 3.99 g/cm3

➢ The minor discrepancy between the theoretical and measured densities could be
attributed to several factors, such as the crystal imperfections, the thermal atomic
motion, and the impurities or synthesis defects. Specifically, real crystals contain
imperfections like the presence of vacancies (missing atoms), interstitial atoms (extra
atoms in gaps), or dislocations in the crystal structure that prevent perfect atomic
packing, reducing the actual density. In addition, at room temperature, atoms vibrate
thermally. These atomic vibrations lead to slight variations in the effective spacing
between the ions, affecting the packing density. Lastly, it might contain impurities or
lattice defects that reduce its overall mass, resulting in a slightly lower measured density
compared to the theoretical value.

12.20 From the data in Table 12.3, compute the theoretical density of CaF2, which has the fluorite
structure.

Given Data (from Table 12.3):

Ionic radius of Ca2+ = 0.100 nm

Ionic radius of F- = 0.133 nm

Atomic weight of Ca = 40.08 g/mol

Atomic weight of F = 18.998 g/mol

Avogadro’s number, NA = 6.022 x 1023 mol-1

CaF2 crystal structure: Fluorite has a face-centered cubic structure, n’ = 4

Formula:
𝒏′ (∑ 𝑨𝑪 + ∑ 𝑨𝑨 )
𝛒= ; ρ = density n’ = no. of formula units per unit cell
𝑽𝒄 𝑵𝑨

VC = the unit cell volume NA = Avogadro’s number

∑AC = sum of the atomic weights of all cations in the formula unit

∑AA = sum of the atomic weights of all anions in the formula unit

Solution:

𝑛′ (∑ 𝐴𝐶 + ∑ 𝐴𝐴 )
ρ=
𝑉𝑐 𝑁𝐴
Solve for VC:

V C = α3
Face diagonal = √𝑎2 + 𝑎2 = √2𝑎
2
Body diagonal = √(√2𝑎) + 𝑎2 = √2𝑎2 + 𝑎2 = √3𝑎2 = √3𝑎
Body diagonal = 2RT = √3𝑎

𝑅𝑇 = 2𝑅𝐹− + 2𝑅𝐶𝑎2+ = (2) 0.133 𝑛𝑚 + (2) 0.100 𝑛𝑚

2𝑅𝑇 2 (0.466 𝑛𝑚)
𝑎= = = 0.538 𝑛𝑚
√3 √3
100 𝑐𝑚
𝑎 = (0.538 x 10−9 𝑚) x = 5.38 x 10−8 c𝑚
1𝑚

VC = α3 = (5.38 x 10-8)3 cm3 = 1.557 x 10-22 cm3

𝑔 𝑔
(4 𝑖𝑜𝑛) (40.08 + (2)18.998 )
𝑚𝑜𝑙 𝑚𝑜𝑙
ρ= 𝑖𝑜𝑛𝑠
(1.557 x 10−22 𝑐𝑚) (6.022 x 1023 )
𝑚𝑜𝑙
𝑔
ρ = 3.331
𝑐𝑚3

∴ The theoretical density of CaF2 is 3.331 g/cm3.