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Gas No No No Isotropic
Solid
Yes Yes Short-range Isotropic
(amorphous)
Solid
Yes Yes Long-range Anisotropic
(crystalline)
Atoms
Lattice constants A
Crystal Lattice a, b B
C
Not only atom, ion or molecule b
positions are repetitious – there are a
certain symmetry relationships in
their arrangement.
Crystalline Lattice
structure = Basis +
Crystal Lattice
a
a
r = ua
One-dimensional lattice with parameter a
a
a
γ r = ua + ν b
b
Lattice vector a b c
c
Lattice parameter a b c
β α
b Interaxial angle α β γ
b
γ
a
a
A lattice is an array of points in space in which the environment of each point is identical
Crystal Lattice
y1 y2 y3
0
x1
x2
x3
Crystal Lattice
Usually unit cell has more than one molecule or group of atoms
They can be represented by symmetry operators
rotation
Crystal Lattice
Lattice
Not a lattice
Symmetry
m O
Mirror reflection
Inversion
Two-dimensional
Symmetry Elements
1. One-fold axis (no symmetry)
7. Four-fold axis
9. Six-fold axis
10 two-dimensional
crystallographic or plane
point groups
The Five Plane
Lattices
Two-dimensional
Symmetry Elements
Two-fold
rotation axis
One-fold
rotation axis
Center of inversion
Mirror plane
Symmetry
C D
1 m
A B
Glide Planes
Combination of a mirror reflection plane
with the corresponding translation
parallel to the plane results in five
possible glide planes.
The allowed translations are ½ and ¼
of the length of the basis vector, parallel
to which the shift/gliding occurs
z y
translation vector, b
x reflection
shift, ½b
Symmetry
Screw axes
Screw axes perform a rotation
simultaneously with a translation along
the rotation axis.
Crystallographic screw axes are: two-,
three-, four-, and six-fold rotations.
z y
translation vector, b
z, z+1, … rotation
shift, ½b
z+½, z+1½, …
Crystal Symmetry
A 3-D crystal must have one of these 230 arrangements, but the atomic coordinates
(i.e. occupied equipoints) may be very different between different crystals
7 crystal systems
Crystal Axes and the Reciprocal Lattice
Crystal Lattice & Directions
a
a
r = ua
One-dimensional lattice with parameter a
a
a
r = ua + vb
b
r = ua + vb + wc
n, p, q – integers
u1, v1, w1 – fractions
Indexing Lattice Directions
c
[212] – defines direction for OL
L
For OS – the direction is [110]
c P
Q
O b
b r102 = 2a + 1b + 2c
a r110 = 1a + 1b + 0c
a
S
Indexing Lattice Directions
b
a
Indexing Lattice Directions
[-1-11]
c
We have: [111], [-111], [-1-1-1], [11-1], …
[001]
[111]
[-100]
<111>
b
a [210]
[010]
21 a
11
14
1∞
Definition of the Miller Indices
a b c (525)
The intercepts 2 5 2
Multiply by 10 5 2 5 b
The Miller indices (525)
a
a
C
a/h
A B
b
n
b b/k
c
O
c/l
Miller Indices
Miller Indices and Zone Axis Symbols
[uvw] = square brackets designate a direction in the lattice from the origin to a point. Used to
collectively include all the faces of a crystals whose intersects (i.e., edges) parallel each other.
These are referred to as crystallographic zones and they represent a direction in the crystal
lattice.
(hkl ) = parenthesis designate a crystal face or a family of planes throughout a crystal lattice.
{hkl } = "squiggly" brackets or braces designate a set of faces that are equivalent by the
symmetry of the crystal. The set of face planes results in the crystal form. {100} in the
isometric class includes (100), (010), (001), (-100), (0-10) and (00-1), while for the triclinic
{100} only the (100) is included.
d-spacing is defined as the distance between adjacent planes. When X-rays diffract
due to interference amongst a family of similar atomic planes, then each
diffraction plane may be reference by it's indices dhkl
Miller Indices and Zone Axis Symbols
Y
Orthorhombic crystal Y
[110] [110]
X X
Lattice Plane Spacings
c/l
For crystal with orthogonal axes:
b/k
h N
OA cos α = ON → (a / h ) cos α = d hkl → cos α = d hkl
a
For angles β and γ:
O α
k
cos β = d hkl
b A
a/h
l
cos γ = d hkl
c
Lattice plane – (hkl)
Since for orthogonal axes: ON – interplanar spacing
We write: 2
h 2 k 2 l 2
2 2
1 h2 + k 2 + l 2
2
=
d hkl a2
Lattice Plane Spacings
Special Case: Trigonal & Hexagonal Lattices
(1 -10), (100), and (010) are indices different in type but describe
crystallographically equivalent lattice planes.
Introducing the fourth axis – U. We have Miller-Bravais indices (hkil ).
All indices of the planes are of the same form – {10 -10}.
U
h + k + i = 0 ⇒ i = -(h + k) ⇒ {hk.l }
t
b b
Y Y
a a
(100)
X X
(a) (b)
Special Case: Trigonal & Hexagonal Lattices
K – is a constant
d1
d3 O O 1
d2
planes normal to d*1
3 planes 1
planes
2 d*2
normal to
normal to 2
planes 3
planes 2 d*3
planes
1
The Reciprocal Lattice
The Reciprocal Lattice
The Reciprocal Lattice
a* = d100
*
and a* = 1 / d100 ;
a∗ =
1
(b × c ) = b × c volume of real space
V a ⋅ (b × c ) unit cell
b = (c × a )
∗ 1
V
c∗ = (a × b )
1
V
c * ⊥ a-b plane
The Reciprocal Lattice
Just like we can define a real space lattice in terms of our real space lattice
vectors, we can define a reciprocal space lattice in terms of our reciprocal space
lattice vectors:
r * = d*hkl = ha∗ + kb ∗ + lc∗
The real and reciprocal space lattice vectors form an orthonormal set:
a∗ ⋅ b = a∗ ⋅ c = 0
similar for b * and c *
a∗ ⋅ a = 1
(
V ∗ = a ∗ ⋅ b ∗ × c∗ ) V ∗ ⋅V = 1
ruvw = ua + vb + wc
Cubic F reciprocal lattice unit cell of Cubic I reciprocal lattice unit cell of
a cubic I direct lattice a cubic F direct lattice
The Reciprocal Lattice
a ⋅b
the angle between two vectors is cos ρ =
ab