Crystallographic Calculations

Crystallographic calculations involve the following:

1. Miller Indices (hkl)

2. Axial ratios - . a: 1: c

3. ρ and φ angles corresponding to a Miller Index (hkl)

4. angles between crystallographic axes if in monoclinic, or triclinic systems.

Most of what you will do in lab or on exams will involve crystallographic calculations in the
orthorhombic, tetragonal, hexagonal, or isometric systems, where the axes angles are fixed. Note that
you will always be given enough information to solve the problem. Some of the problems you might
be expected to solve involve determination of Miller Indices from the ρ and φ angles, to determine
the ρ and φ angles for faces of mineral with known axial ratios, or to determine axial ratios of
minerals that have faces of known ρ and φ angles.
First let's review some of the things we know about Miller indices and ρ and φ angles. In the
orthorhombic, tetragonal, or isometric systems.

• If h is 0, i.e. (0kl) is the Miller Index, then the face is parallel to the a crystallographic axis.

So, φ = 0o or φ = 180o

• If k is 0 i.e. (h0l) is the Miller Index, then the face is parallel to the b crystallographic axis.

So, φ = 90o or φ = 270o

• If l is 0, i.e. (hk0) is the Miller Index, then the face is parallel to the c crystallographic axis.

So, ρ = 90o

• If h & k are 0, i.e. (00l) is the Miller Index, then the face is perpendicular to the c axis.

So, ρ = 0o or ρ = 180o, and φ is undefined.

• If h & l are 0, i.e. (0k0) is the Miller Index, then the face is perpendicular to the b axis.

So, ρ = 90o and φ = 0o or φ = 180o.

• If l and k are 0, i.e. (h00) is the Miller Index, then the face is perpendicular to the a axis.

So, ρ = 90o and φ = 90o or φ = 270o.

Now let's do some examples

1. Given Miller indices and ρ and φ angles for crystal faces that, in combination, intersect all
crystallographic axes, calculate the axial ratios of the mineral.

a. Faces ρ φ
(110) 90o 45o
(011) 70o 0o

For the (110) we note that it does not intersect the c axis, so we can look at it in the two dimensional
plane containing the a and b axes, as shown in the drawing below. From this face we should be able
to determine the a/b axial ratio. Since the φ angle is the angle between the normal to the face and the
b axis, by similar triangles we know that the φ angle also occurs between the a axis and the face.

Thus, we can write:

tan 45o = 1b/1a

then

1a/1b = 1/tan 45o= 1

So, a/b: b/b = 1: 1

We next note that the (011) intersects the b and c axes only, so we can examine this face in the plane
containing only b and c, as shown below. From this drawing we can obtain the c/b axial ratio. Since
the ρ angle is the angle between the pole to the face and the c axis, again by similar triangles we know
that the ρ angle also occurs between the b axis and the (011) face.

Thus, we can write:

tan 70o = 1c/1b

then

c/b = arctan 70o

So, c/b = 2.7475

so, a : b : c = 1 : 1 : 2.7475 and the mineral must be tetragonal, since a/b =1.
 b. Faces ρ φ
(120) 90o 70o
(011) 32o 0o

The face (120) does not intersect the c axis, so we can look at this face in the plane containing only
the a and b axes. We must also remember that Miller Indices represent the inverse of the intercepts,
so the face (120) intersects the a axis at twice the number of unit lengths that it intersects the b axis.
Since the φ angle is the angle between the normal to the face and the b axis, by similar triangles we
know that the φ angle also occurs between the a axis and the (120) face.

Then we can write:

tan 70o = 1b/2a

a/b = 1/2tan70o

1a/1b = 0.18199
We next note that the (011) intersects the b and c axes only, so we can examine this face in the plane
containing only b and c, as shown below. From this drawing we can obtain the c/b axial ratio. Since
the ρ angle is the angle between the face and the c axis, again by similar triangles we know that the ρ
angle also occurs between the b axis and the (011) face.

For this face we can determine that

tan 32o = 1c/1b

1c/1b = 0.6248

so, a : b : c = 0.18199 : 1 : 0.6248, and the mineral is orthorhombic

c. Faces ρ φ
     (311) 24o 33o

This face is more complicated because it intersects all three axes.

We first attempt to draw a 3-dimensional view of this face.

Notice that the φ angle is measured in the horizontal plane that
includes the a and b axes. The ρ angle is measured in a vertical
plane that includes the c axis and the line normal to the face in
the a - b horizontal plane, and is measured between the c axis
and a line normal to the face.

Note also, that for the (311) face, the intercept on the a axis is
1/3 what it is on the b and c axes, because the Miller Index is
the inverse of the intercepts..
 We can determine the a/b part of the axial ratio by
looking at the projection of this face in the a - b
plane.
1b/(1/3)a = tan 33o

1a/3b = 1/tan 33

1a/1b = 3/tan 33

1a/1b = 4.6196

In order to determine the length of the c axis, we

need to know the length of the line labeled t,
because this line forms the base of the triangle in
which the ρ angle is measured. The length of the
line t is:
We can now use this to
t/b = cos 33o determine the c/b axial ratio.
t/b = 0.8397
1c/t = tan 24o
t = 0.8397 b 1c = 0.8387 b tan 24o

c/b = 0.3747
Thus, the axial ratio for this mineral is 4.6196 : 1 : 0.3747
Now we'll look at an example where we are given the axial ratio of the mineral and asked to calculate
the ρ and φ angles for the faces.

Given the axial ratio for a mineral is 1 : 1 : 5.0, what are ρ

and φ for the face (111).
We first attempt to draw a 3-dimensional view of this face.
Notice that again the φ angle is measured in the
horizontal plane that includes the a and b axes. The ρ
angle is measured in a vertical plane that includes the c
axis and the line normal to the face in the a - b horizontal
plane, and is measured between the c axis and a line
normal to the face.

In this case the intercept on the all three axes is 1.

Since the φ angle for this face is measured in the horizontal a - b

plane, we can draw the plane containing only the a and b axes to
determine the angle.

Since the axial ratio tells us that the relative lengths of the a and
b axes are equal

tan φ = 1b/1b = 1

φ = 45o
In order to determine the ρ angle, we need to know the
length of the line labeled t, because this line forms the
base of the triangle in which the ρ angle is measured.
The length of the line t is:

t/b = cos 45o

t = 0.7071 b
Now we can determine the angle by drawing the plane that
includes the c axis and the line t. In this plane we can let the
length of the c = 5b, from the axial ratio. Then:

tan ρ = 5b/t

tan ρ = 5b/0.7071b

tan ρ = 5/0.7071

tan ρ = 7.071

ρ = arctan (7.071) = 81.95o

So for the (111) face in this crystal ρ =81.95o and φ = 45o.

Given the tetragonal crystal shown below and the following
information:

For the face (101) ρ = 70o φ = 90o

a. What is the axial ratio for this crystal?

b. What are the Miller Indices for the faces labeled (0kl) and
(h0l), given that both of these faces have ρ = 53.9478o

To find the axial ratio we note that we can use the face (101) and
draw this in plane of the a and c axes (since the face doesn't intersect
the b axis. Then, we can determine that

tan ρ = 1c/1a

so, tan 70o = c/a = 2.7475

and the axial ratio is: 1 :1 : 2.7475

 To find the Miller indices of the face (h0l) we proceed as follows:

Since all we need is the relative lengths of intersection to calculate

the parameters, we can assume one of the lengths = 1, i.e. 1a. This
is the same as moving the face parallel to itself so that it intersects
the a axis at a unit length of 1. The face intersects the c axis at
2.7475x, where the 2.7475 value is the length of the c axis relative
to the unit length of the a axis. Then

tan (53.9478) = 2.7475x/1, and thus, x = 0.5

The parameters for this face are then:

1, ∞, 1/2, which can be inverted to give the Miller Index - (102).

Since the mineral is tetragonal, the face labeled (0hl) would have the Miller Index (012).