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Crystallography

The document discusses the concept of symmetry in crystal structures, outlining key symmetry operations such as translation, rotation, reflection, and inversion. It explains how these operations combine to form point groups and space groups, which describe the symmetry of crystalline arrangements. Additionally, it covers Miller indices, interplanar spacing, Wigner-Seitz cells, coordination numbers, and closed-packed structures in relation to crystal lattices.

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12 views22 pages

Crystallography

The document discusses the concept of symmetry in crystal structures, outlining key symmetry operations such as translation, rotation, reflection, and inversion. It explains how these operations combine to form point groups and space groups, which describe the symmetry of crystalline arrangements. Additionally, it covers Miller indices, interplanar spacing, Wigner-Seitz cells, coordination numbers, and closed-packed structures in relation to crystal lattices.

Uploaded by

malahrk57
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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Crystal Structure

Symmetry
Symmetry in nature
A “symmetry operation” is that which transforms the
crystal to itself, i.e. a crystal remains invariant under the
symmetry operation.

1. Translation
2. Rotation
3. Reflection
4. Inversion
Translation symmetry
• Translational symmetry of an object means that a particular translation
does not change the object.

The translational symmetry follows from the


orderly arrangement of a lattice.

A lattice point r, under lattice translation


vector operation T, gives another point r’
which is exactly identical to r i.e.,
r’=r+T
There are three basic elements for describing the symmetry of
any general 2D or 3D objects or periodic arrangements. These
elements are
1. point of symmetry i.e center of inversion;
2. line of symmetry i.e axis of rotation
3. the plane of symmetry i.e. a mirror plane.

Point of symmetry or center of inversion : If one


takes just a ‘point’ as the symmetry element then since a point P(x,y,z)
does not involve any type of anisotropy in it the only possible
symmetry operation about it will be the action of “inversion”
about it. This symmetry operation is usually denoted by ‘I’. If
a point P exists about a center of inversion ‘I’ then another
point P’ also exists exactly in the opposite direction at the
same distance from ‘I’. There will not be any other type of
symmetry operation about a point of symmetry. P(-x,-y,-z)

Lattice possesses a centre of inversion denoted by ¯1.


Line of symmetry or axis of rotation : This element is used
to describe the rotational symmetry present in any object.
If an object remains invariant after a rotation of 2π/n (n being an
integer) about some axis then that object is said to have n-fold
symmetry about that axis. The value of n may take any integer value
from 1,2,3,4,5,6,7,…….infinity.

1 2 3 4 5

The pentagons placed side by side do not cover the complete space because no sets
of vectors exist which satisfy translation symmetry operation throughout and hence
this arrangement of pentagons cannot be regarded as a lattice.
Therefore, 5-fold and other higher order rotational symmetry is not possible.
Plane of symmetry or mirror plane : If some part of an
object is a mirror image of the other part of the same object, then the
object is said to have mirror symmetry.

These three symmetry elements may combine in a consistent way to give rise a “Group” of symmetry operations
about a point and are termed as “point-group”.
• Considering the combinations of reflections with allowed
rotations, we note that each allowed rotation axis can be
associated with two possibilities: one is rotation with
reflection and the other rotation without reflection. Since
there are five allowed rotation axis, the possible number of
such combination is 10. These are designated as
1, 1m, 2, 2mm, 3, 3m, 4, 4mm, 6, 6mm

Where the numerals represent the type of rotation axis, the


first m represents a plane (or line) parallel to the rotation axis
and the second m refers to another plane (or line)
perpendicular to the rotation axis.
Symmetry and 2D crystal systems
Symmetry and 3D crystal systems
Point group and Space Groups
• There are mainly four types of symmetry operations, i.e., translation,
rotation, reflection and inversion. The last three operations are point
operations and their combinations give certain symmetry elements
which collectively determine the symmetry of space around a point. The
group of such symmetry operations at a point is called a point group.
• In 2-D space, rotation and reflection are the only point operations. Their
combinations yield 10 different point groups.
• In 3-D case, situation is complicated due to the presence of additional
point operations such as inversion. So there are a total 32 point groups
in a three-dimensional lattice.
• Lattices consistent with the point group operations are limited. Such
lattices are known as Bravais lattices.
Point group and Space Groups
conti……
• Space Group:-Till now we have considered point of inversion, axis of rotation and
mirror plane as the elements of symmetry but for crystalline arrangements
translational symmetry will also be a symmetry element. This combines with the
axis of rotation and mirror plane to give rise to screw axes and glide planes
respectively. groups, there will be 21, 31,32,41,42,43,61,62,63,64,65 screw axes.
• 21 mean that after 180o rotation the point of concern will translate by ½ the repeat
period along that axis. Similarly 32 mean that after 120o rotation the point will
translate along the axis by 2/3 of the period along that axis. 64 mean that after 60o
rotation the point will translate by 4/6 of the period along the 6-fold axis.
• Glide plane action is defined as translation of the image point parallel to the mirror
plane after mirror action. The translation will not be random. If it translates by say
a/2 it will be termed as axial-glide plane. If it translates by a/2 +b/2 it is known as
diagonal-glide and if it translates by a/4 +b/4 then it is known as diamond glide. If
we combine these new symmetry elements with 32 point groups we end up with
230 space groups in 3-D. In 2-D, we have 17 distinct space groups.
Miller indices
A crystal is assumed to be composed of a number of parallel and
equidistant planes passing through the lattice points. These
planes are called the lattice planes or crystal planes.

The perpendicular distance between the two consecutive lattice


planes is called the interplanar spacing.

Miller indices are the smallest integers whose ratio is equal to


the reciprocal of the intercepts on the X, Y and X-axis by the
plane. Thus if the lengths of intercepts on the X, Y and Z-axis by
a crystal plane are respectively OA, OB and OC then
𝑎 𝑏 𝑐
h:k:l = : :
𝑂𝐴 𝑂𝐵 𝑂𝐶
a, b and c are the lattice parameters of the unit cell along the X, Y and Z-axis
Where OA, OB and OC are the intercepts along X, Y and Z axis.

Note:- Miller indices do not represent a particular plane, but they represent a set of
similar parallel planes.
Interplanar spacing
1. Orthorhombic Crystal System 4. Hexagonal Crystal System

2. Tetragonal Crystal System

3. Cubic Crystal System


Wigner-Seitz cell:-
• A Wigner-Seitz cell is a particular kind
of primitive cell which has the
symmetry as the lattice
• Method of construction:
1. Choose a lattice point
2. Draw lines to connect these lattice
point to its neighbours.
3. At the mid-point and normal to these
lines draw new lines
4. The volume enclosed is called as
Wigner –Seitz cell.
Coordination number
Coordination number refers to the total number of nearest neighbor
atoms that directly surround a central atom in a molecule or crystal
lattice.

Simple cubic Face centred cubic


Closed packed structure
closed packed structure refers to a crystal structure where atoms are arranged as closely as
possible to each other.

Coordination number (nc):- Coordination number refers to the total number of nearest neighbor
atoms that directly surround a central atom in a molecule or crystal lattice.
nc ≥ 12.

Atomic Packing Fraction (APF):-

APF = Volume of atoms in unit cell


Volume of unit cell

APF≥ 74 %
Body centred Cubic (BCC) and Face centred cubic

Coordination number = 8
Coordination number = 12
HCP

A
DC structure

Coordination number = 4

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