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CRYSTAL STRUCTURE

Solid state physics is largely concerned with crystals and electrons in the crystals and

their effect on the material characteristics.

array of points known as LATTICE.

u1

O a1

u2

a2

Crystal structure Basis Lattice

v v v v v

r ' = r + u1 a1 + u 2 a 2 + u 3 a3

v v v v v v

Where; { a1 , a 2 , a3 } are the fundamental lattice vectors and { u1 , u 2 , u 3 } are integers that

defines the dimensions of the lattice.

Here the relative position of the jth atom relative to the lattice points can be defined as:

O a1

v v v v

r j = x j a1 + y j a 2 + z j a3

rj xj

v v v

Where; { a1 , a 2 , a3 } are the fundamental

translation vectors and { x j , y j , z j } are

yj

integers that defines the coordinates of the

jth atom. a2

2

Unit cells are also known as primitive cells. They are defined as the smallest possible

v v v

parallelepiped defined by primitive vectors { a1 , a 2 , a3 } . There should only be one

lattice point in every unit cell.

Consider the following 2dimensional lattice points. Only cells {A, C, D} are valid unit

cells, since they contain only one lattice point.

B

A a1

a1

a2 a2

C D

a1 a1

a2 a2

E

a1

a2

A primitive cell can be constructed by bisecting the lines joining one atom to its nearest

(and second nearest) neighbors. The enclosed volume (area) is also known as Wigner-

Seitz cell.

The area (2D) and the volume (3D) for a parallelepiped are given by:

90o 90o

90o

3

3D Crystal systems

b

1. Cubic a=b=c = = = 90o

a 2. Tetragonal a=bc = = = 90o

3. Orthorhombic a b c = = = 90o

4. Rhombohedral a=b=c = = 90o

c 5. Hexagonal a=bc = = 90o; = 120o

6. Monoclinic a b c = = 90o

7. Triclinic a b c 90o

14 Bravais Lattices

1. Cubic

b. Lattice points per cell 1 2 4

c. Volume, primitive cell a3 a3 a3

d. Lattice point per unit volume 1/ a3 2/ a3 4/ a3

e. Number of nearest neighbors 6 8 12

f. Nearest neighbor distance a 3 a/2 2 a/2

g. Number of second neighbor 12 6 6

h. Second neighbor distance 2a a a

i. Packing fraction 1/6 1/8 3 1/6 2

SCubic = { 8 lattice points / 8 cells } = 1

BCC = { 8 lattice points / 8 cells } + { 1 center lattice point / 1 cell } = 2

FCC = { 8 lattice points / 8 cells } + { 6 center lattice point / 2 cells } = 4

4

a3

a1 = a x z

a 2 = a y a2 y

x

a 3 = a z a1

volume = | a x (a y a z ) |

= | a x (a 2 x ) | = a3

v

a1 = 1

2 a ( x + y z )

v

a2 = 1

2 a ( x + y + z)

v a2

a3 = a ( x y + z )

1

2

v a3

volume = | a1 { 12 a ( x + y + z ) 12 a ( x y + z) } |

v

= | a1 14 a 2 {(0 + z + y ) + ( z 0 + x )

a1

+ (+ y + x + 0)}

= | 12 a ( x + y z ) 14 a 2 {2 y + 2 x} |

= | 14 a 3 ( x + y z ) { y + x} | = 1

4 a 3 ( 2)

= 1

2 a3

v

a1 = 1

2 a ( x + y )

v

a2 = 1

2 a ( y + z )

v a2

a3 = a ( x + z )

1

2

v

volume = | a1 { 12 a ( y + z ) 12 a ( x + z ) } | a3

v

= | a1 14 a 2 {( z + x ) + ( y + 0)}

a1

= | a ( x + y ) 14 a 2 { z + x + y} |

1

2

= | 18 a 3 ( x + y ) { z + x + y} | = 1

8 a 3 (2)

= 1

4 a3

d. Lattice point per volume = Lattice points per cell / Conventional cell volume

5

Simple Cubic

d 2 = a2

2 2 2 2

a a a a

d 2 = + + = 3

2 2 2 2

3

d = a

2

2 2 2

a a a

d 2

= + = 2

2 2 2

2

d = a

2

6

i. Packing fraction

Simple cubic

a

r =

2

1 4 3

volume spheres = 8 r

8 3

4 a 4 a 3

3

= =

3 2 3 8

= a3

6

4r = 3a

4 3 1 4 3

volume spheres = 1 r + 8 r

3 8 3

3

4 3 8 3 3 3

= 2 a = a

3 4 3 4 16

3

= a3

8

4r = 2a

1 4 3 1 4 3

volume spheres = 6 r + 8 r

2 3 8 3

3

4 2 16 2 2 3

= 4 a = a

3 4 3 4 16

2

= a3

6

Question:

7

2. Tetragonal

simple body

centered

3. Orthorhombic

centered centered centered

4. Rhombohedral 5. Triclinic

6. Monoclinic

Questions:

Identify their respective lattice parameters and primitive vectors. Also compute for

their respective volumes.

Identify their respective lattice parameters and primitive vectors. Also compute for

their respective volumes.

8

7. Simple Hexagonal

z

a3

a1 x

a1 x a2

a2 120o

v

a1 = a x

v 1 3

a2 = a x + a y

2 2

v

a3 = c z

Question:

Solve for the volume for the unit hexagonal crystal from the given primitive vectors.

Show that the close packing fraction for HCP is the same as that of FCC.

9

1. Body centered cubic : common for metals like V, Cr, Mo and W and their alloys.

1 1 1

basis atoms : ( 0, 0, 0 ) and ( , , )

2 2 2

2. Face centered cubic : common for metals like Al, Ni, Cu, Ag, Au and Pt.

1 1 1 1 1 1

basis atoms : ( 0, 0, 0 ), ( , , 0 ), ( , 0 , ), and (0, , )

2 2 2 2 2 2

3. Hexagonal closed pack: common for metals like Be, Mg, Zn and Zr.

z

a3

a1 x

a2

120o

Show that the basis atoms for a hexagonal closed pack (HCP) have coordinates;

a 1 3

( 0, 0, 0 ) and ( x , a x + a y , c z )

3 2 2

10

tetrahedron

Lattice : FCC

1 1 1

Basis atoms : ( 0, 0, 0 ) and ( , , )

4 4 4

Lattice : SC

Basis atoms :

origin ( 0, 0, 0 ) and

1 1 1 1 1 1

face ( , , 0 ), ( , 0 , ), ( 0 , , ) and

2 2 2 2 2 2

1 1 1 3 3 1 1 3 3 3 1 3

tetra ( , , ), ( , , ), ( , , ), ( , , )

4 4 4 4 4 4 4 4 4 4 4 4

11

Gallium

Arsenic

tetrahedron

Lattice : FCC

1 1 1

Basis atoms : Gallium ( 0, 0, 0 ) and Arsenic ( , , )

4 4 4

Gallium

Arsenic

tetrahedra

Questions:

Identify the basis atoms of Wurtzite for the simple hexagonal lattice.

12

M=metal and X=non metal.

Lattice : SC

Basis ions :

Cl ( 0, 0, 0 ) and Cl-

1 1 1

Cs + ( , , )

2 2 2

Cs+

Electrically neutral :

1

1 Cs + + 8 Cl

8

Cl-

Na+

Lattice : FCC

Basis ions :

Cl ( 0, 0, 0 ) and

1

Na + ( 0 , 0 , )

2

Electrically neutral :

1 1 1

8 Cl (corner ) + 6 Cl ( face) + 12 Na + (edge) + 1 Na + (center )

8 2 4

Question:

Identify the 7 basis ions for the Sodium Chloride structure in a SC lattice. Check

for electrical neutrality.

13

Ca2+

F-

Lattice : FCC

Basis ions :

1 1

Ca 2+ (, , 0 ) and

2 2

1 1 1 3 1 1

F ( , , ) and F ( , , )

4 4 4 4 4 4

Electrically neutral :

1 1

8 Ca 2+ (corner ) + 6 Ca 2+ ( face) + 8 F (inner cube)

8 2

Question:

Identify the 12 basis ions for the Calcium Flouride structure in a SC lattice. Check

for electrical neutrality.

14

Si 4+

O 2-

Lattice : FCC

Basis atoms :

1 1 1

Si 4+ ( 0, 0, 0 ) and ( , , )

4 4 4

2 2 2

O 2 ( , , ) and

4 4 4

3 2 3 2 2 3 2 2 3 2 2 3 2 3 2

( , , ), ( , , ), ( , , )

4 4 4 4 4 4 4 4 4

Electrically neutral :

1 4+ 1

8 Si (corner ) + 6 Si 4+ ( face) + 4 Si 4+ (tetra )

8 2

2

+ 16 O (inner tetra )

15

Coordinates are denoted by (u, v, w); we use parentheses and the numbers u, v and w are

separated by commas.

Directions are denoted by [u v w]; where u, v and w are the smallest integers proportional

to the components of a certain lattice vector T.

*Note the square brackets and absence of commas.

v

T = u x + v y + w z

Bond lengths are usually computed from the distance between two lattice points.

It is more convenient to use vectors in our computations.

As an example, what is the bond length between atoms located at the origin O:(0,0,0) and

the body diagonal P:(1,1,1) for a cubic.

We can define a certain vector T from the coordinates of the two given points. The

distance is then determined by taking the dot product of the vector with itself.

z

Q : ( 0, 0, 0 ) (q1 , q 2 , q3 )

P : ( 1, 1, 1 ) ( p1 , p 2 , p 3 ) P:(1,1,1)

v

T = ( p1 q1 ) a1 + ( p 2 q 2 ) a 2 + ( p3 q3 ) a 3 Q

v v

d 2 = | T T |

x

= | {( p1 q1 ) a1 + ( p 2 q 2 ) a 2 + ( p3 q 3 ) a 3 }

{( p1 q1 ) a1 + ( p 2 q 2 ) a 2 + ( p3 q3 ) a 3 } |

= | {(1 0) a1 + (1 0) a 2 + (1 0) a 3 } {(1 0) a1 + (1 0) a 2 + (1 0) a 3 } |

= | { a1 + a 2 + a 3 } { a1 + a 2 + a 3 } |

= | { a1 a1 + a 2 a 2 + a 3 a 3 } |

= 1+1+1 = 3

d = 3

16

The technique may seem trivial when the unit vectors are 90o with each other, but they

may prove to be cumbersome otherwise. Thus we introduce matrix representation to

generalize our solution.

The distance between two points defined by the vectors p and q (in terms of the unit

vectors ai) can be compactly represented as;

N N

pq = ( p i ai ) (q j a j ) =

i , j =1

p

i , j =1

i g ij q j

Where N is the number of space dimension and the gij is the metric tensor that is unique

for each crystal system.

a 2 0 0 a2 a 2 cos a 2 cos

g ijcubic =0 a2 0 ; g ijr hom bohedral = a 2 cos a2 a 2 cos

0 0 a 2 a 2 cos a 2 cos a 2

a 2 0 0 a2 12 a 2 0

g ijtetragonal =0 a2 0 ; g ijhexagonal = 12 a 2 a2 0

0 0 c 2 0 0 c 2

a 2 0 0 a2 0 ac cos

g orthr hom bic

ij =0 b2

0 ; g monoclinic

ij = 0 b 2

0

0 0 c 2 ac cos 0 c 2

a2 ab cos ac cos

g triclinic

ij = ab cos b2 bc cos

ac cos bc cos c 2

17

(a, b, c, , , ) = (3, 4, 6, 90o, 120o, 90o) is computed below;

P:(1,1,1)

c

O

z

a

b

N N

pq = ( p a ) (q a

i , j =1

i i j j )= p

i , j =1

i g ij q j

p = q = [ 111 ]

N

p p = p

i , j =1

i g ij p j

a2 0 ac cos 32 0 3 6 cos120 o

g ijmonoclinic = 0 b2 0 = 0 42 0

ac cos 0

3 6 cos 120

2 o

c 0 62

9 0 9

g ijmonoclinic = 0 16 0

9 0 36

a2 0 ac cos p1

N

p

d = | p p | =

2

p i g ij p j = [ p1 p 2 p3 ] 0 b2 0 2

i , j =1

ac cos 0 c 2 p3

9 0 9 1 0

d = [1 1 1] 0 16

2

0 1 = [1 1 1] 16 = 43

9 0 36 1 27

d = 43

Draw and compute for the lengths from the origin of the directions [110] and

[311] for (a) cubic crystal with lattice parameter a=4 (b) orthorhombic crystal

with lattice parameters (a, b, c, , , ) = (2, 3, 4 90o, 90o, 90o).

Draw and compute for the body and basal diagonal for a hexagonal crystal with

lattice parameter (a, b, c, , , ) = (2, 2, 6, 90o, 90o, 120o).

18

The angle between chemical bonds also represent the angle between directions (vectors)

defined by the position of the atoms. As an exercise, we will use the tensor already

presented in the computation.

120o, 90o). We can compute for the angle between directions [101] and [-201].

First we setup the metric tensor for the given monoclinic crystal;

a2 0 ac cos 42 0 4 5 cos120 o

g ijmonoclinic = 0 b2 0 = 0 62 0

ac cos 0 c 2 4 5 cos120 o 0 52

16 0 10

g ijmonoclinic

= 0 36 0

10 0 25

16 0 101 6

d = [1 0 1] 0 36

2

0 0 = [1 0 1] 0 = 21

101

10 0 1

25 15

16 0 10 2 42

d 201 = [ 2 0 1] 0

2

36 0 0 = [ 2 0 1] 0 = 129

10 0 25 1 45

Using the definition of the dot product, we should be able to solve for the angle .

v v v v

p101 q 201 = | p101 || q 201 | cos = d101 d 201 cos

v v

1 p101 q 201

= cos

d d

101 201

16 0 10 2 42

p101 q 201 = [1 0 1] 0 36 0 0 = [1 0 1] 0 = 3

v v

10 0 25 1 45

3

= cos 1 86.69 o

21 129

Diamond FCC contains 4 tetrahedrons; find the lengths of the directions to the

tetrahedron center (, , ) from the (a) origin and (b) basal center (, , 0). Find

the angle between these two directions.

19

Lattice planes are indexed according to the technique proposed by William Miller. First

the intercepts (s1, s2, s3) between the lattice plane and the lattice unit vectors (a1, a2, a3)

were determined. Second, take the inverse of the intercepts (1/s1, 1/s2, 1/s3). Lastly,

reduce the inverse into the lowest possible integers (h,k,l) using a common prime

multiple.

Planes are indexed by (h k l), these are all integers enclosed by parentheses and without

commas. Shown below are the shaded lattice planes with their corresponding indices.

Also shown are the perpendicular directions of each of the shaded lattice planes.

(021)

(110)

(111)

(100)

Family of directions is denoted as <hkl>. For instance, the family of directions <111> is a

collection of [111], [-111], [1-11], and [11-1]. Shown in the figure below.

The family of planes is denoted as {hkl}. For instance, the family of planes {110} is a

collection of (110), (1-10), (-1-10) etc. Shown in the figure below.

20

Reading topics:

Crystal symmetry and coordination

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