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Physics 545

CRYSTAL STRUCTURES

• Terminology

• Basic

B i Structures

S

• Symmetry Operations

Ionic crystals

y often have a definite habit which ggives rise to

particular crystal shapes with particular crystallographic faces

dominating and easy cleavage planes present.

Early observations of the regular shapes of crystals and their

preferred cleavage plans lead to the suggestion that they are

built up from simple units.

This suggestion was made long before the atomic theory of

matter was developed. For example the pictures below are

from a work on the form of crystals from R.J.Hauy in 1801.

The unit cell shape must fill space and so there are restrictions

on the cell shapes that can be used.

used

For example in 2-Dimensions it is not possible to have a

pentagonall unit

i cell.

ll

The repeating pattern of atoms in a crystal can be used to

define a unit cell.

This is a small volume of the material that can be translated

through space to reproduce the entire crystal.

The translation of the unit cell follows the vectors ggiven by

y its

sides, these are the cell vectors (2D a & b, in 3D a,b & c).

If the unit cell contains only one formula unit it is a primitive

cell.

a

Space transformations. Translation symmetry.

" Symmetry operations transform space into itself

itself. Simplest

symmetry operator is unity operator(=does nothing).

(=Lattice is invariant with respect to symmetry operations)

" Translation operator

operator, TR, replaces radius vector of every

point, r, by r’=r+R.

The unit cell is the basic repeat unit for the crystal.

If each unit cell is thought of as a single point the crystal can be

simplified to a lattice.

We can always move to an equivalent point in a lattice by taking

an integer combination of the lattice vectors:

T (3,1)

b

a

TERMINOLOGY

• Lattice Point- Point that contains an atom or molecule

• U it Cell-

Unit C ll Region

R i defined

d fi d byb a,b,c

b which

hi h when

h translated

t l t d by

b integral

i t l

multiple of these vectors reproduces a similar region of the crystal

• Basis Vector-A set of linearlyy independent

p vectors ((a,b,c)

, , ) which can

be used to define a unit cell

Unit Cells

E”

F”

A two

two-dimensional

dimensional lattice showing translation of a unit cell by r = 3a + 2b.

Unit Cells

Basis Vectors = 2a 2b

2a,2b

Unit Cell = ODE”F”

Primitive Unit Cell = ODEF

Primitive Basis Vectors = a,b

Lattice Vector

R=ha+kb+lc

h,k,l are integers

Mill Indices

Miller I di

new position in the lattice that has the same

positional appearance as the original position

Unit cell vs. primitive cell.

repeated indefinitely in three dimensions, will generate the

lattice.

"A unit cell (UC) is the smallest unit that has all the symmetry

elements of the lattice.

lattice

C4 C3

"Example: BCC

Primitive cell 1 atom.

Unit cell 2 atoms=1+8/8.

C2

Symmetry: 3C4,4C3, 12C2, 6m

m m is mirror plane

i=C2 ×m inversion (center of symmetry).

TERMINOLOGY

• Primitive Unit Cell- The smallest unit cell, in volume, that

can be

b defined

d fi d for

f a given

i lattice

l i

• Primitive Basis Vectors- A set of linearly independently

vectors

ectors in that can be used

sed to define a primitive

primiti e unit

nit cell

Single

g species

p

A B C

D

F

G

a

All have same area

All smallest unit cell

All have 1 atom/cell

a : Not a unit cell

b :Unit

U it cell

ll nott Primitive

P i iti

Multi Species

p

2 Red,

Red 2green 1 Red, 1 Green

The positions of the atoms within one unit cell are referred to as

the

h basis

b i off the

h crystall structure. To

T describe

d ib the

h whole

h l crystall we

require a lattice and a basis.

Within the unit cell the separation of two atoms will be given by:

r 12 = r 2 − r 1

The crystal lattice tells us that for every pair of atoms in the

atomic basis with this separation there will be an identical pair

at a separation of: r' = r − r + T

12 2 1

Where T is any

b r2 lattice vector:

T = u a + vb + wc

r1

a

Definition of lattice

" A spatial arrangement of atoms (S) represents a periodic

lattice if this arrangement is invariant with respect to TR, where

R is an integer linear combination of oneone, two or three basic

(=fundamental, primitive) vectors.

G G G

R = n1au1 + n2bu2 + n2cu3 TR ( S ) = S

"n1,2,3

1 2 3 are any

y integer

g numbers;;

"a, b and c are the lattice

constants;

" au1, bu b 2, cu3 are the

th ttranslation

l ti

vectors.

In general u1, u∧2 and u∧3 are not∧

orthogonal. α = u1u2 β = u2u3 γ = u1u3

"There

There are 6 parameters that

define a lattice a, b, c, α, β and

γ.

3 D,, Bravis Lattices

• Each unit cell is such that the entire lattice can be formed

b di

by displacing

l i the h unit

i cell

ll by

b R with

i h no gaps in

i the

h

structure (close packed)

– ie sctructures with 3,

3 4 and 6 fold symmetry can be close packed.

packed

5-fold (ie pentangles) cannot

• In 3 dimensions there are onlyy 14 ways

y of arranging

g g points

p

symmetrically in space that can give no gaps

• These arrangements are the

– BRAVIS LATTICES

• These can be further subdivided into 7 crystal structures

14 Bravais Lattices

Bravais lattices : In three dimensions there are only 14

space filling lattices

lattices, the Bravais lattices.

lattices

crystal systems (shapes):

triclinic :

a ≠b≠c α ≠ β ≠γ

monoclinic :

a ≠ b ≠ c α = γ = 90D , β

orthorhombic :

a ≠ b ≠ c α = β = γ = 90D

tetragonal :

a = b ≠ c α = β = γ = 90D

hexagonal :

a = b ≠ c α = β = 90D , γ = 120D

rhombohedral :

a = b = c α = β =γ

cubic :

a = b = c α = β = γ = 90D

Bravais lattices

In addition to the shape of the

unit cell a label is added to

indicate the degree of centring

of lattice points:

Primitive, only 1 lattice point.

cells

Cubic Lattices

BCC and FCC are not primitive. bcc has 4 atoms/cell, fcc has 8 atoms/cell

fcc has closest packing, then bcc then sc (for cubic) (fcc and bcc more common than sc)

P i iti have

Primitive h 1 atom/cell,

t / ll Both

B th are Rhombohedral

Rh b h d l (Trigonal)

(T i l) (McKelvey

(M K l p10)

10)

Rhombohedral or Trigonal

g

c α = ß = γ ≠ 90o

a = b = c,

Triclinic Monoclinic

Triclinic (Primitive) a ≠ b ≠ c, α = γ = 90o, ß ≠ 90o

a ≠ b ≠ c, α ≠ ß ≠ γ ≠ 90o

a ≠ b ≠c, α = γ = 90o, ß ≠

90o

Orthorhombic

Orthorhombic (BaseC)

Orthorhombic (P) a ≠ b ≠ c,, α = ß = γ = 90o

a ≠ b ≠ c, α = ß = γ = 90o

Orthorhombic

a ≠ b ≠ c, α = ß = γ = 90o a ≠ b ≠ c, α = ß = γ = 90o

Hexagonal

g

Hexagonal (P)

a = b ≠ c, α = ß = 90o, γ = 120o

Tetragonal

g

a = b ≠ c, α = ß = γ = 90o a = b ≠ c, α = ß = γ = 90o

Diamond Structure

(C Si G

(C, Ge))

A

B

• each atom bonds covalently to 4 others equally spread about atom in

3d.

3d

• Unit cell of resulting lattice is a double fcc

• A is corner of on fcc,

fcc B is corner of second

S di

Sodium chloride,

hl id N NaCl

Cl

A face centered cubic arrangement of anions with the cations

in all of the octahedral holes

8 unit cells

Space group Fm3m (225)

Fluorite, CaF2

The cations lie in a fface centered cubic arrangement

g and the

anions occupy all of the tetrahedral holes

8 unit cells

Space group Fm3m (225)

Rutile, TiO2

Each titanium atom is surrounded by y an approximate

pp octahedron of

oxygen atoms, and each oxygen atom is surrounded by an approximate

equilateral triangle of titanium atoms.

8 unit cells

Space group P42/mnm (136)

Q t SiO2

Quartz,

Each silicon atom is surrounded by a tetrahedron of oxygen atoms

4 unit cells

Space group P3121 (152)

Planes

• In all the structures, there are “planes” of atoms

– extended surfaces on which lie regularly spaced atoms

– These planes have many other planes parallel to them

– These sets of planes occur in many orientations

B

A

C

D

Planes (continued)

( )

• Orientation of Planes are identified by

– Miller Indices (hkl)

• 1) Take the origin at any lattice point in the crystal, and coordinate

axes in the direction of the basis vectors of the unit cell

• 2) Locate the intercepts of a plane belonging to the desired system

along each of the coordinate axes, and express them as integral

multiples of a,b,c along each axis

• 3) take the reciprocals of these numbers and multiply through by the

smallest factor that will convert them to a triad of (h,k,l) having the

same ratios.

• Intercepts (A,B,C) are at 2a, 4b and 3c

• reciprocal values are 1/2 , 1/4 and 1/3

• Smallest common factor is 12

• (hkl) = 12 (1/2,1/4,1/3) = (6,3,4)

• The inter-plane separation (dhkl) is calculated from

1

d hkl =

2 2 2

h k l

2

+ 2

+ 2

a b c

Miller Planes

To identify a crystal plane a set of 3 indices are used.

defined by taking the

2 i

intercepts off the

h plane

l with

ih

the cell vectors:

b

We take the inverse of the

2 3 intercepts : 1 1 1

a , ,

2 3 2

The Miller indices are the lowest set integers which have the same

ratio as these inverses: (323)

(323).

c In cases where the plane

is parallel to one or more

axis the plane is taken to

p at infinity.

intercept y

Here, intercepts are

(2 ∞ , ∞ ).

b

(2, )

2 1

Inverses are , 0, 0

a 2

This shows that the plane intercepting a at 2 vector lengths and

parallel to b & c is equivalent to the plane intercepting at a.

Miller lattices and directions.

brackets (braces). Thus the set of cube faces can

b represented

be t d as {100} in

i which

hi h

{100}=(100)+(010)+(001)+(100)+(010)+(001)

the origin of the crystal axis in the direction

[[001]] under consideration and the coordinates of

a point on the line are determined in

multiples of lattice parameters of the unit

cell.The indices of the direction are taken

as the

th smallest

ll t iintegers

t proportional

ti l tto

these coordinates and are closed in square

brackets. For example, suppose the

coordinates are x =3a,y

3a,y =b

b and z =c/2,then

c/2,then

the smallest integers proportional to these

three numbers are 6,2 and 1 and the line

has a [621]direction.

Axis system for a hexagonal unit cell (Miller–Bravais

scheme).

)

Figure 1—4

Packing

g of hard spheres

p in an fcc lattice.

Packing density.

" Simple cube vs.

vs closed "the atomic packing factor (APF)

(APF).

packed. " The APF is defined as the fraction of

solid sphere volume in a unit cell.

APF =

t t l unit

total it cell

ll volume

l

"APFBCC=0.68

"APFFCC=0.74

"APFHCP=0.74

=0 74

Packing and interstitial sites.

" Unoccupied

p interstitial site in " Unoccupied interstitial site in the

the FCC structure: tetragonal BCC structure: interstitial with

and octahedral. distorted octahedral and

octahedral

t h d l symmetry.

t

FCC

BCC

" Interstitials are very important in formation of solid solutions. Example: C:Fe

steel.

Packing density and stability of the

lattice.

" Instability

I t bilit off Ti is

i related

l t d to

t a series

i off

successful phase transitions in BaTiO3

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