ASSIGNMENT - 1

NUMERICALS RELATED TO CYRSTALLOGRAPHY

By

SHREYA KUMARI UGCS010

SUVRODEEP HALDER UGCS040
RAJDEEP KUMAR UCCS070
PIYUSH KUMAR UGCS100

Submitted to
Dr. RANJIT PRASAD
NUMERICAL QUESTIONS

Problem 1 [MAXWELL BOLTZMANN EQ].

Find the fraction of atoms with energy equal to or greater than 1 eV in a
solid (i) at room temperature (300 K) and ii) at 1500 K.

Solution (i)

At 300 K, thermal energy kT = 1.380 *10–23 300 J One electron volt

is the kinetic energy acquired by an electron (having a charge of 1.6 10–
19 coulomb) falling through a potential of 1 V:

1 eV = 1.6* 10-19 C *1 V

= 1.6 10-19 J

So, kT = 1.38 10–23 300/(1.6 10–19) eV = 0.026 eV

n/N = exp (–1/0.026) = exp (–38.5) = 10–16.70 = 2 *10–17

(ii) At 1500 K, kT = 0.129 eV

n/N = exp (–7.75) = 4.3 *10–4

With a five-fold increase in temperature, the fraction of the highly energetic atoms
has increased by about 13 orders of magnitude.
Problem 2 .
What is the average speed of hydrogen molecules on the earth?
Solution:

Let us consider the temperature on earth to be 300 K.

The mass of a hydrogen molecule is 2×1.67×10−27kg
The kinetic energy of the gas molecules is given by the equation
Ek = 3/2kBT
Substituting the values in the equation, we get

Ek=3/2×1.38×10−23×300 = 6.21×10−21 J

To find the velocity from the average kinetic energy we use the formula
Ek=1/2mv2

By re-arranging the formula, we get

v2=2Ekm

V2=(2)(6.21×10-21)/(2×1.67×10-27)
V = √(12.42 × 106)/3.34

V = √3.71× 106
V = 1.92× 103

Therefore, the average velocity is Vrms= 1928 m/s.

Problem 3 [Bragg Eq]
A diffraction pattern of a cubic crystal of lattice parameter a = 3.16 Å is obtained
with a monochromatic x-ray beam of wavelength 1.54 Å. The first four lines on
this pattern were observed to have the following values: Line (in degrees)

1. 20.3

2 . 29.2

3. 36.7

4. 43.6

Determine the interplanar spacing and the Miller indices of the reflecting planes.

Solution::
Using the Bragg equation, we can write the interplanar spacing

d = /(2 sin ). n is assumed to be 1, as higher order reflections superpose on

the lower order ones for parallel sets of planes.

The d values can now be determined. Since d = 2 22 ah k l / for cubic

crystals, h2 + k2 + l 2 can also be determined.

The results are tabulated below:

Line d.hkl, Å (h2 + k2 + l 2 ) = a2 /d2 hkl

1. 2.220 2. 110
2. 1.579 4 200
3. 1.288 6 211
4. 1.116 8 220
 Starting from the lowest index plane, we notice that there are no reflections
corresponding to (h2 + k2 + l 2 ) = 1, 3 and 5. There is no plane which has (h2
+ k2 + l 2 ) = 7.

Corresponding to (h2 + k2 + l 2 ) = 2, 4, 6 and 8, there are reflections from {110}, {200}, {211}
and {220} planes, respectively.

Problem 4 .
What is the maximum wavelength ( ) of radiation capable of second order
diffraction in platinum (Pt)? λ

Solution ::

The longest wavelength capable of 1st order diffraction in Pt can be identified on the basis of
the Bragg equation: = 2d sinθ .

will diffract on planes with maximum interplanar spacing (in compliance with the selection
rules): {111} at the maximum value (90°).

We determine the lattice constant a for Pt, and from it obtain d λ λmax θ {111}. Pt is FCC with a
value of atomic volume or Vmolar = 9.1 cm3 /mole.

V (molar) = Na/4a^3

a^3= 9.1*10 ^-10/root3= 3.92 *10^-10 m

If we now look at 2nd order diffraction, we find 2 λ = 2d{111} sin90°

∴ λ max=d{111} =a/root 3 = 3.92 *10^-10/ root 3 m= 2.26 *10^-10 m.

 Problem 5 .
What acceleration potential V must be applied to electrons to cause electron
diffraction on {220} planes of gold (Au) at θ = 5°?

Solution:: We first determine the wavelength of particle waves ( λ ) required for diffraction
and then the voltage to be applied to the electrons:

λ = 2d sin theta = 2a/root8 sin5 °

a^3= 4*10.2*10^-6 /Na = 4.08*10^-10

λ= 0.25* 10^-10m

eV=mv^2/2

λ = h/mv=h/root(2meV) ,

V = 2415 V
Problem 6 .

(a) In a diffractometer experiment a specimen of thorium (Th) is irradiated with

tungsten (W) Lα radiation. Calculate the angle, θ , of the 4th reflection.

(b) Suppose that the experiment described in part (a) is repeated but this time
the incident beam consists of neutrons instead of x-rays. What must the neutron
velocity be in order to produce reflections at the same angles as those produced
by x-rays in part (a)?

(a) ν =1/ λ = 5/36 *(74 7.4)^2 R λ = 1.476 10 m

Th is FCC with a value of Vmolar = 19.9 cm^3

4/a^3= Na/ Vmolar = 5.095 * 10^-8

λ = 2d sin theta d= a/( h2+k2+l2 )^1/2

4th reflection in FCC: 111; 200; 220; 311 → h2 + k2 + l2 = 11

Λ= 2a sin theta/( h2+k2+l2 )^1/2

Λ =sin inverse() = 28.71 degree

(b) λ neutrons = λ x-rays λneutrons= h/mv

V= h/mλ v = 2.68*10^3 m/s

Problem 7.
– For the intercepts x, y, and, z with values of 3,1, and 2 respectively, find the
Miller indices.
SOLUTION :

y Intercepts: x=3, y= 1, and z=2

Take the reciprocal of the intercepts

h = 1/x, k=1/y, and l=1/z

h=1/3

k = 1/1

l = ½.

Multiply h, k, and l by 6 to find the smallest integer.

(hkl) = (263)
Problem 8
- Determine the Miller indices of the given plane

(a) X
(b) Y
(c) Z

SOLUTION :
(a) Notice that the plane does not intersect the y – axis. Therefore,
take the intercept as ∞.
(b) Assume the intercepts of the x and z are a
and b.

(c) Take the reciprocals of the intercepts

h = 1/a, k = 1/∞, and l= 1/b

Multiply by a*b to reduce to an integer value
(hkl) = (b0a)
In cubic structures, where the intercepts x=z=a
Then, h=1/a, k=1/∞, and z=1/a
a*(hkl) = (101)
Problem 9
In what direction is the line segment shown above oriented?

Solution:

In cubic lattice, the length of each plane is the same.

Therefore, in our problem we have {100} planes.
Find the distance the line traveled from each plane.
From the x- axis – 1 unit
y – axis - 1 unit
z – axis - 1 unit
So, the line intersects and travels in the direction of <111>
Problem 10
What is the distance between the adjacent Miller planes if the first order
reflection from X-rays of wavelength 2.29 A occurs at 27o 8' ?

Solution :

n = 2d sin n = 1, = 2.29 , = 27o 8'

d = 0.5 * 1 * 2.29 * 10 -8 / sin ( 27o 8' ) = 2.51

Problem 11 .
Calculate the miller indices for the plane with intercepts 2a, - 3b and 4c the along
the crystallographic axes.

Solution:
The intercepts are 2, - 3 and 4
Step 1: The intercepts are 2, -3 and 4 along the 3 axes
Step 2: The reciprocals are
Step 3: The least common denominator is 12.
Multiplying each reciprocal by lcd, we get 6 -4 and 3
Step 4: Hence the Miller indices for the plane is (643)
Problem 12 .
Find the perpendicular distance between the two planes indicated by the Miller
indices (1 2 1) and (2 1 2) in a unit cell of a cubic lattice with a lattice constant
parameter ‘a’.

Solution:

d-d1-d2 = 0.0749 a

Problem 13
What is the angle between a[110] direction and a (110)plane?

Solution:
Theplane and direction are shown below.

Note that the [110] direction is normal to the (110) plane .The angle Is 90 degrees .
In general ,one can prove that a [hkl] direction is normal to an (hkl) plane.
Problem 14
What are the Miller indices of the line of intersection of a (1_ 1_ 1) and (1_ 1_
1_)Plane in a cubic crystal?

Solution:

Using equation of a line in intercept form (a,b,c) are intercepts along x,y,z axis
respectively)
x/a+y/b+z/c=1
Substituting the intercepts for the two planes and solving the equations we get the
equation for the line of intersection
 -x-y+z=1-x-y-z=1=> -2x-2y X+y=-1
=>y=-x-1
(slope=-1 and
Intercept=-1)

Problem 15 .
Lithium crystallizes in BCC structure. Calculate the lattice constant, given that
the atomic weight and density for lithium are 6.94 g and 530 kg/ respectively.

SOLUTION:-

Lithium crystallizes in BCC structure, so

Number of the atoms per unit cell, n =2

Given that,

Atomic weight, M= 6.94g

Density, Ꝭ=530 kg/

As we know,

Ꝭ= , where = Avogadro’s number

Also we can write,

= 43.50

=√
=3.517

= 3.517
Problem 16
. Derive planar density expressions for FCC (100) and (110) planes in terms of the atomic
radius R.

SOLUTION:- In the figure given below is shown a (100) plane for FCC unit cell.

For this (100) plane there is one atom at each of the four cube corners, each of which is
shared with four adjacent unit cells, while the center atom lies entirely within the unit cell.
Thus, there is the equivalence of 2 atoms associated with this FCC (100) plane. The planar
section represented in the above figure is a square, wherein the side lengths are equal to the
unit cell edge length, 2R√ ; and, thus, the area of this square is just √ =8 .

Hence, the planar density for this (100) plane is just

=
 =

That portion of an FCC (111) plane contained within a unit cell is shown below.

There are six atoms whose centers lie on this plane, which are labeled A through F. One-
sixth of each of atoms A, D, and F are associated with this plane (yielding an equivalence of
one-half atom), with one-half of each of atoms B, C, and E (or an equivalence of one and one-
half atoms) for a total equivalence of two atoms. Now, the area of the triangle shown in the
above figure is equal to one-half of the product of the base length and the height, h. If we
consider half of the triangle, then

which leads to h = 2R √ . Thus, the area is equal to

Area =

√
=

=4 √
 And, thus, the planar density is

=
√

=
√

Problem 17
Derive planar density expressions for BCC (100) and (110) planes in terms of the
atomic radius R.

SOLUTION:-

A BCC unit cell within which is drawn a (100) plane is shown below.
 For this (100) plane there is one atom at each of the four cube corners, each of which is
shared with four adjacent unit cells. Thus, there is the equivalence of 1 atom associated with
this BCC (100) plane. The planar section represented in the above figure is a square, wherein
the side lengths are equal to the unit cell edge length, and, thus,
√

Area of this square is just = .

√

Hence, the planar density for this (100) plane is just

A BCC unit cell within which is drawn a (110) plane is shown below.
 For this (110) plane there is one atom at each of the four cube corners through which it
passes, each of which is shared with four adjacent unit cells, while the center atom lies entirely
within the unit cell. Thus, there is the equivalence of 2 atoms associated with this BCC (110)
plane. The planar section represented in the above figure is a rectangle, as noted in the figure
below.

From this figure, the area of the rectangle is the product of x and y. The length x is just the unit
cell edge length, which for BCC is . Now, the diagonal length z is equal to 4R. For the
√
triangle bounded by the lengths x, y, and z

y =√
or

√
y=√ =
√ √

Thus, in terms of R, the area of this (110) plane is just

√ √
Area (110) = xy = × =
√ √
 And, finally, the planar density for this (110) plane is just

= √

=
√

Problem 18.
Ge has the same crystal structure (diamond) as Si, with a lattice constant of a =
5.64 Angstroms = 0.564 nm. Find the atomic density (atoms/c ) and the
spacing between nearest-neighbor atoms in Ge. Recall that 1 nm = 1× cm.

SOLUTION:-
We write a = 0.564 × cm.
Volume of the cubic unit cell,
Number of the atoms in the cubic unit cell,

(Eight on the corners, shared with 8 neighbors + 6 on the faces, each one shared with a
nearest neighbor + 4 in the interior.)
Atomic density:
= atoms/c

atoms/c

The nearest neighbor to an atom is of the body diagonal away. The body diagonal of a cube
of side, a is √ , so the NN spacing is

√ √

Problem 19.
Chromium has BCC structure. Its atomic radius is 0.1249 nm. Calculate the free
volume/unit cell.

SOLUTION:-
Given that
Atomic radius of the chromium, r = 0.1249 nm
Free volume/unit cell =?

If ‘a’ is the BCC unit cell edge length, the relation

between ‘a’ and ‘r’ is
 a=
√ √

= 0.28845 nm.

Volume of the unit cell, V

= 0.024
Number of atoms in BCC unit cell = 2

Hence volume of atoms in unit cell, v =

Free volume/unit cell = V – v =0.00767

Free volume/unit cell =0.00767

Problem 20 .
Calculate the ratios for a simple cubic structure.
SOLUTION:- Let ‘a’ be the lattice constant of cubic structure, then,

As we know,

√ √
 √ √

The ratios a:
√ √

√ √

√ √ √

Problem 21.
The distance between (110) planes in a body centered cubic structure is
0.203nm. What is the size of the unit cell? What is the radius of the atom?
SOLUTION:-
Given that,
The distance between (110) planes of BCC
structure, d = 0.203 nm

= 0.203× m
Length of the unit cell, a =?
 Volume of the unit cell, =?

Radius of the unit cell, r =?

d=
√

0.203× =
√ √

a = 0.287 × m

Volume of the unit cell, = 0.02364×

√
Radius of the unit cell, r =

r= 0.01243× m

Problem 22 .
Gallium arsenide (GaAs) has a zinc blende crystal structure whose lattice spacing
of a =5.65 Angstroms = 0.565 nm. What is the density of GaAs in
gm/ (Given:- atomic weight in unit cell =9.60× )
SOLUTION:-
Given that,
Lattice size, a= 0.565 nm = 5.65× m
Number of atoms per unit cell (4 Ga and 4 As), n= 8
Atomic weight in unit cell, m= 9.60×
Density, d =?
As we know,

d=

d =5.32 ×
or,

d =5.32
gm/
Problem 23.

Problem 24.
Problem 25.
Show that the minimum cation-to-anion radius ratio for the coordination

number 3 is 0.155.

Solution:

For this coordination, the small cation is surrounded by three anions to form

an equilateral triangle as shown here, triangle ABC; the centers of all four

ions are coplanar.

This boils down to a relatively simple plane trigonometry problem. Con-

sideration of the right triangle APO makes it clear that the side lengths are

related to the anion and cation radii rA and rCas

AP=rA

And

AO =rA+rC

Furthermore, the side length ratio AP/AQ is a function of the angle a(alpha) as
AP/AO=cos(a)

The magnitude of “a” is 30°, because line bisects the 60°angle BAC. Thus,

AP/AO=rA/(rA+rC)=cos30°=√3/2

Solving for cation- anion radius ratio

rC/rA=0.155

Problem 26.
The edge length of the unit cell of alpha polonium is 336 pm.
a. Determine the radius of a polonium atom.
b. Determine the density of alpha polonium.

Solution:
Alpha polonium crystallizes in a simple cubic unit cell:

(a) Two adjacent Po atoms contact each other, so the edge length of this cell is equal
to two Po atomic radii:

l=2rl=2r. Therefore, the radius of Po is

r=l/2=336pm/2=168pm

(b) Density is given by

density=mass/volume

The density of polonium can be found by determining the density of its unit cell.
The mass of a Po unit cell can be found by:
1Pounitcell×(1Po atom/1Pounitcell)×(1 mol Po/6.022×10^23Poatoms)×208.998g1mol Po

=3.47×10^−22g

The volume of a Po unit cell can be found by:

 V=l^3=(336×10^−10cm)^3

=3.79×10^−23cm^3

(Note that the edge length was converted from pm to cm to get the usual volume units for
density.)
Therefore, the density of
Po=3.471×10^−22g/3.79×10^−23cm^3

=9.16g/cm^3

Problem 27.
Calcium crystallizes in a face-centered cubic structure. The edge length of its unit
cell is 558.8 pm.
a. What is the atomic radius of Ca in this structure?
b. Calculate the density of Ca.

Solution ::
(a) In an FCC structure, Ca atoms contact each other across the diagonal of the face, so the
length of the diagonal is equal to four Ca atomic radii (d = 4r).
Two adjacent edges and the diagonal of the face form a right triangle, with the length of each
side equal to 558.8 pm and the length of the hypotenuse equal to four Ca atomic radii:

a^2+a^2=d^2

(558.8pm)^2+(558.5pm)^2=d^2=(4r)^2

Solving this gives

r =√{(558.8pm)^2+(558.5pm)^2}/16

=197.6 pmg for a Ca radius.(12.6.1)

 (b) Density is given by

density=mass/volume

A face-centered Ca unit cell has one-eighth of an atom at each of the eight corners
(8×1/8=1atom) and one-half of an atom on each of the six faces 6×1/2=3 atoms), for a total of
four atoms in the unit cell.

The mass of the unit cell can be found by:

1Ca unitcell×(4Caatoms/1Caunitcell)×{1molCa/(6.022×10^23)Caatoms}×40.078g/1molCa

=2.662×10^−22g

The volume of a Ca unit cell can be found by:

V=a^3=(558.8×10^−10cm)^3

=1.745×10^−22cm^3

(Note that the edge length was converted from pm to cm to get the usual volume units for
density.)
Then, the density of calcium:
Ca=(2.662×10^−22g)/(1.745×10^−22cm^3)

=1.53g/cm^

Problem 28.
The edge length of the unit cell of LiCl (NaCl-like structure, FCC) is 0.514 nm or
5.14 Å. Assuming that the lithium ion is small enough so that the chloride ions
are in contact, calculate the ionic radius for the chloride ion. Note: The length
unit angstrom, Å, is often used to represent atomic-scale dimensions and is
equivalent to 10−10 m.

Solution:
On the face of a LiCl unit cell, chloride ions contact each other across the diagonal of the face:

Drawing a right triangle on the face of the unit cell, we see that the length of the diagonal is
equal to four chloride radii (one radius from each corner chloride and one diameter—which
equals two radii—from the chloride ion in the center of the face), so

d=4rd=4r

From the Pythagorean theorem, we have:

a^2+a^2=d^2

which yields: (0.514n m)^2+(0.514nm)^2

 =(4r)^2

=16r^2

Solving this gives:

r=√{(0.514nm)^2+(0.514nm)^2}/16

=0.182nm

=1.82Å foraCl− radius.

Problem 29 .
At 278 K, iron (Fe) is found to show bcc structure with a lattice

parameter of 0.2866 nm. Obtain the density of iron from this information.

Solution:

The bcc structure includes two atoms per unit cell. If Avogadro’s number is NA, one mole of iron
includes NA/2 unit cells. Therefore, the volume V permole of Fe (atomic volume) is given by

V=(0:2866 × 10^-9)^3/

(6.022 ×10^24)/2

The atomic weight M (molar mass) per 1 mol of Fe is 55.845 g . Therefore, from the
relationship of

V = M/D

, we can estimate the

density value of D as follows:

D=(55:845× 2)/
{(0:2866 × 10^-9)^3× 0:6022 ×10^24}

= 7:88 × 10^6 g/m^3

Problem 30.
Beryllium (Be) mineral is expressed by a chemical formula

(3BeO•Al2O3•6SiO2), and it is revealed that the structure is hexagonal withthe

lattice parameters a=0:9215 nm and c= 0:9169 nm, and density

2:68 × 106 g/m^3. Obtain the numbers of molecules contained in a unit cell.

Solution:

At first, we obtain the molecular weight of beryllium mineral using

a chemical formula from the molecular weight per 1 mol of the individual oxide

component:

BeO= 25:01 g; Al2O3 = 101:96 g; SiO2 = 60:08 g

3BeO + Al2O3 + 6SiO2 = 537:47 g/mol

If this molecular weight is divided by Avogadro’s number, one obtain the valueequivalent to the
weight of one beryllium mineral molecule.
Next, we estimate the volume of a unit cell for beryllium mineral from the givenvalues of lattice
parameters. As readily seen in Fig. , in a unit cell of hexagonalsystem, the value of c is given by
twice the height of √2/3a for the regular tetrahedron of length a of one side, and the area of
the parallelogram which corresponds

to the base is given by √3/4a^2.

Therefore, the volume V of a unit cell of hexagonal

system is given in the following equation:

V =√3/2 a^2c= 0:866a^2c

= 0:866 ×(0:9215 ×10^-9)^2×(0:9169 ×10^-9)

= 0:6743 × 10^-27 m^3

The product of the volume of a unit cell and the density corresponds to the weightof one
beryllium mineral molecule, so that if this value is compared with the valuecalculated from
molecular weight and Avogadro’s number, the number of molecules in a unit cell will be
obtained:

{(0.6743×10^-27 × 2:68 × 10^6) /

(537.47÷0.6022×10^24 )}= 2.02

Thus, the number of molecules in a unit cell is estimated to be two.

• Problem 31 .

Calculate the volume of an FCC unit cell in terms of the atomic radius R.

Solution :
In the FCC unit cell illustrated,

the atoms touch another across a face-diagonal the length of which is 4R. Because the unit cell
is a cube, its volume is a3 , where a is the cell edge length.

From the right angle of the face,

a2 + a2 = (4R)2

or, solving for a,

a=2(2)1/2R

The FCC unit cell volume Vc may be computed from

Vc = a3 = (2(2)1/2R)3 = 16(2)1/2R3
• Problem 32 .
Copper has an atomic radius of 0.128 nm, an FCC crystal structure, and an atomic
weight of 63.5 g/mol. Compute its theoretical density and compare the answer
with its measured density ?

Solution :
R=0.128 nm

Acu=63.5 g/mol

For FCC crystal structure,

n=4 atoms/unit cell

Vc=16(2)1/2R3

NA=6.022x1023 atoms/mol

P=n Acu/ Vc NA = n Acu/(16(2)1/2R3) NA

=4x63.5/[16(2)1/2(1.28x10-8)3] x6.022x1023

= 8.89 g/cm3

The literature value for the density of copper is 8.89 g/cm3 , which is in very close agreement
with the foregoing result.
• Problem 33 .
The unit cell of Cr metal is cubic and contains 2 atoms, if the density of Cr = 7.19
Mg/m3; determine the dimension of Cr unit cell.

Solution :
Mass of a unit cell = 2 Cr(52.0 g)/(6.02 x 1023 Cr)

= 172.76 x 10-24 g

volume = a3 = (172.76 x 10-24 g)/(7.19 x 106 g/m3)

= 24 x 10-30 m3

a = 0.2884 x 10-9 m

• Problem 34 .
Calculate the atomic packing factor percentage of simple cubic.

Solution :
no. of atoms = 1

volume of one atom = 4πR3/3

volume of unit cell (cubic) = a3

when , (a = 2R)

APF=*1 x (4πR3/3)]/a3

=(4πR3/3)/(2R)3

=(4πR3/3)/8R3

=π/6

=52%

• Problem 35 .
Calculate the atomic packing factor percentage of BCC.

Solution :
no of atoms =2

volume of two atoms =2 x 4πR3/3

volume of unit cell (cubic) = a3

when, (a=4R/31/2)

APF=*(2 x (4πR3/3)]/a3

=(8πR3/3)/(4R/31/2)3

=(8πR3/3)/(64R3/3 x 31/2)

=31/2π/8

=68%

• Problem 36 .
Calculate the atomic packing factor percentage of FCC.

Solution :
no of atoms = 4

volume of four atoms =4 x 4πR3/3

volume of unit cell (cubic) = a3

when, (a=2 x 21/2R)

APF=*(4 x (4πR3/3)]/a3

=(16πR3/3)/( 2 x 21/2R)3

=(16πR3/3)/(16 x 21/2R3)

=21/2π/6

=74%

• Problem 37 .
Calculate the atomic packing factor percentage of HCP.
Solution :

no of atoms = 6

volume of six atoms =6 x 4πR3/3

volume of unit cell (cubic) = a3

when, a=2R

c=(2/3)1/2 x (4R)

APF =*(6 x (4πR3/3)]/[3 x 31/2/2](a2)(c)

=(24πR3/3)/[(3 x 31/2/2)(2R)2(2/3)1/2 x (4R)]

=(16πR3/3)/[(3 x 31/2/2) (2/3)1/2 x 16R3)]

=π/181/2

=74%

• Problem 38 .
Calculate the atomic packing factor percentage of DC(diamond cubic structure).

Solution :

XY2= XW2+ WY2+ YZ2

But XZ = 2r
∴
(2r)2= 3a2/16

4r2=3a2/16

∴Atomic radius r = 31/2a/8

No. of atoms in unit cell = 1/8 x 8 + ½ x 6 + 4

=8

volume of eight atoms =8 x 4πr3/3

=8 x 4π(31/2a/8)3/3

volume of unit cell (cubic) = a3

APF = 8 x 4π x 3 x 31/2a3/3 x 83 x a3

=34%

• Problem 39.
Calculate the X-ray density of aluminium Given: - Lattice constant = 4.049 A°,
atomic wt. = 26.98 gm/mole & Avogadro’s number (N) = 6.02X 1023 atoms/mole.

Solution :
ρv =n x A/a3 x NA

Since aluminium is FCC, on an average it has 4 atoms per unit cell.

Therefore ,

ρv = 4 x 26.98 /( 6.02X1023x (4.049/108 )3 )

= 2.699gm/cm3
• Problem 40 .
Find the theoretical density of copper (FCC) assuming the atoms to be hard
spheres.

Given: - Atomic wt. of copper =63.54gm/mole & radius of atoms = 1.278 A°.

Solution :

For FCC r = a/2√2

Therefore , a =2√2 r = 2√2 X 1.278

= 3.61 A°

ρv =n x A/a3 x NA

Since aluminium is FCC, on an average it has 4 atoms per unit cell.

Therefore

ρv = 4 x 63.54 /( 6.02 x 1023x (3.61/108 ) 3 )

= 8.94 gm/cm3

• Problem 41 .
Calculate the linear atomic density in atoms per meter in the direction [110] for
aluminium

Given: - Lattice parameter of aluminium = 4.049 A°.

Solution :
The length of the face diagonal will be √2a & this length intersects ½ +1 +1/2 = 2 atoms

Therefore, ρL = 2/ √2a

= √2/ a

ρL =√2 / 1.049 X 10-10

= 3.49 X 109 atoms/meter

• Problem 42 .
Copper has an FC structure and an atom radius of 1.278A°. Calculate its density.
Given atomic weight of copper as 63.5g/mol and Avogadro’s number as
0.602X1024 atoms/mol.

Solution :

For FCC structure, the number of atoms in a unit cell = 4

And it is given in the question that r= 1.278A°.

Since r = (a√2)/4

a= 4r/ (√2)

= (4 X (1.278 X 10 -8 ))/ √2 = 3.61 x10-8 cm.

Density, ρ = n X M / (N X a3 )

n= Number of atoms per unit cell = 4 in this case

M= molecular/ Atomic weight of the crystalline material i.e. copper = 63.5

N= Avogadro’s number = 0.602 x 1024

There are N molecules or atoms (for metals) in M gm of material.

a= Lattice constant = 3.61 x 10-8 cm

Density, ρ = (4 x 63.5) / ((0.602 x 1024) (3.61 x 10-8 )3 ) = 8.968 gm/cc

• Problem 43 .

The unit cell of a binary compound of copper and oxygen is shown here. Given
this image and the ionic radii rCu+ = 0.74 Å and rO2 = 1.26 Å, (a) determine
theempirical formula of this compound, (b) determine thecoordination numbers
of copper and oxygen, (c) estimate thelength of the edge of the cubic unit cell,
and (d) estimate the density of the compound.
Solution :
(a) There are four copper ions and one oxygen ion located completely inside the unit cell. In
addition there areeight oxygen ions on the corners of the unit cell. Therefore, the number
of oxygen ions per unit cell is 1 + 8(1/8) = 2. Given the fact that there are four copper
ions and two oxygen ions per unit cell the empiricalformula is Cu2O. This is copper(I)
oxide.

(b) It is easier to see the coordination environments of atoms within the unit cell because we
do not have tovisualize the atoms in neighboring unit cells. In this example we see that
the oxygen ion at the center of the unitcell is tetrahedrally coordinated by four copper
ions. The copper ions appear to have two oxygen neighbors.

Cation coordination no. = anion coordination no.(no.of anion per formula unit/no. of
cation per formula unit)

Copper coordination no. = 4(1/2)= 2

(c) In this structure the ions touch along thebody diagonal of the unit cell. This is shown
more clearly in the following figure, where the atoms in the front halfof the unit cell have
been removed for clarity:
Starting in the lower right-hand corner of the unit cell, the distance from the center of
the oxygen ion at the cornerof the unit cell to the center of the oxygen at the body center
of the unit cell is
r(O2-) + 2r(Cu+) + r(O2 -) = 2r(O2-) + 2r(Cu+).

Twice this distance is equal to the body diagonal, y.

y = 2[2r(Cu+) + 2r(O2-)] = 4[r(Cu+) + r(O2-)] = 4[0.74 Å + 1.26 Å] = 8.00 Å
Using trigonometry and the Pythagorean theorem, it can be shown that the body
diagonal ofa cube istimeslonger than the edge of the cube, a. We can use this
relationship to determine the edge length of the unit cell:
a=y/(31/2) = (8.00 Å)/(3)1/2 = 4.62 Å

(d)Because we now know the number of atoms per unit cell and the size of the unit cell,
we are in a position tocalculate the density from the atomic weights of copper (65.55
amu) and oxygen (16.00 amu) and the appropriate conversions:

P = mass/ volume = [4(65.55 amu + 2(16.00 amu)](1g/6.022 x 1023 amu)/[(4.62 Å)(1 cm/
1 x 108Å]3
P = 4.95 g/cm3

Check Copper is often found in the +1 oxidation state, so Cu2O is a realistic empirical
formula. The densities ofmost solids fall between the density of lithium (0.5 g/cm3) and
that of iridium (22.6 g/cm3), so this value isreasonable.