Crystal Structure

Crystal structures
2022.0923.v1
1
of Crystals
al systems
Crystals
? in nature countless forms
of appearance
iclinic Morphology of Pyrite

noclinic
orhombic FeS2
cubic crystal sy
ragonal space group P
igonal a = 5.14 Å
FeS6 octahedra
agonal S-SFe3 tetrahe
cubic
SiO 2 Quartz
Rock Crystal (Quartz, SiO2) FeS2 Iron disulfide
hexagonal crystal cubic crystal
system system
cube octahedron
2
What is a crystal?
Crystals are solid-state bodies which are:
homogeneous, anisotropic, and
are composed of constituents that are strictly

periodically ordered.
Crystalline Amorphous
SiO2
3
Homogeneous
Correspondence Principle
Homogeneity is a property of composition. If a system is

Quartz (SiO2)
madeCorrespondence
of the same parts everywhere, then it is considered
Principle
homogenous.
macroscopically
Quartz (SiO2) ?
microscopically
Example of inhomogeneity :
SiO4 tetrahedra
heterogeneity macroscopically
microscopically
SiO2 SiO4 tetrahedra
homogeneous
4
opy
Anisotropic
isotropy this means that certain chemical or physical
cal or physical properties are
properties are different for different directions,
ns, they are directional
at certain they are directional.

chemical or physical properties are
nce
different directions, they are directional electric or thermal conductivity,
electric polarizability, magnetization

s
electric conductivity
roperties are
ties are, for instance
ctional
hardness, cleavability,
avability elasticity, expansion properties

ansion properties
mal conductivity
zability, magnetization
graphite
5
2D Devices
Crystals
Gas, liquid
Gas mixtures
6
Periodic order : translational symm.
DNA
graphene
NaCl (sodium chloride)

7
Crystal = Bravais lattice + basis/motif
lattice points
= +
Bravais lattice Basis/motif
= +
8
Bravais lattices
A Bravais lattice is repeating structure defined as an infinite
set of points, lattice points, which can be constructed as
sums of a set of linearly independent primitive lattice vectors.
~ = n1~a1 + n2~a2 + n3~a3
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ni 2 {0, ±1 ± 2 ± 3, · · · }
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~a2
<latexit sha1_base64="Tw22NmkT14euDDt+M2AfC3mDXr4=">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</latexit>
lattice points
~a1
<latexit sha1_base64="o29VL1wDoKEucnBNPDMie9BJuWY=">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</latexit>
lattice vectors
translational symmetry is represented by lattice vectors
9
Find the Bravais lattice and motif
10
11
12
Classification of
Bravais lattices
13
unit cells
The structure of a crystal can be seen to be composed of a
repeated element. This repeated element is known as the unit
cell.
2D -> parallelogram
non-primitive
unit cell
primitive
unit cell
NOT an unit cell !!

14
The choice of unit cells I
• TheThe
unit
unitcell
cell should
should bebe
as as small
small as
as possible;
possible; short
short lattice
lattice vectors!
vectors!
• At Atthe
the same time ittime
same shoulditrepresent
should the
represent
symmetry theof thesymmetry of the
crystal; this means that
m crystal; thisvectors
the lattice means thatrun
should theparallel
latticeto
90 vectors
symmetry should run parallel
axes or perpendicular to to
symmetry axes or perpendicular
symmetry planes.
to symmetry planes.
The axes should be, if possible, orthogonal

• The(oraxes should be, if possible,
hexagonal)!
m orthogonal (or hexagonal)!
5 possible primitive unit cells,

a square lattice !!
15
The choice of unit cells II
Due to symmetry reasons it is sometimes
primitive unit cells • Dueadvantageous
to symmetry reasons
to choose it is
not the smallest
sometimes advantageous to choose
possible unit cell!
not the smallest possible unit cell.
Centered cells contain additional lattice points.

• Centered cells contain additional
m lattice points
The purpose is to describe the crystal in a higher

symmetric system of coordinates!
• TheButpurpose is tosystem
note: The crystal describe the
does not change!
crystal in a higher symmetric system
90 of coordinates!
The centered unit cell possess the same

symmetry as the primitive one, but the
m • Thesymmetry
centered unitmore
becomes cellevident!
possess the
same symmetry as the primitive one,
centered unit cell (UC)
but the symmetry becomes more
evident !!
a rectangular lattice !!
16
2D Bravais lattices I
rectangular lattice
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' = 90
centered rectangular lattice
oblique lattice
oblique ??
17
2D Bravais lattices II
square lattice hexagonal lattice
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a = b, ' = 90 a = b, ' = 120
18
2D lattices
4 primitive lattices (crystal systems) and 5 Bravias lattices
metric
restriction for cell constant cell angles
oblique none none centered ?
rectangular none
' = 90
square a=b centered ?

' = 90
hexagonal a=b centered ?

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' = 120
19
2D lattices — exercise
If there is a lattice, where the lengths of lattice vectors
(lattice constant) a and b are the same, and the angle
between the two vector is 120 degree, what kinds of the
lattice or crystal system belongs to ?
20
If there is a lattice, where the lengths of lattice vectors a
and b are the same, and the angle between the two vector
is 120 degree, what kinds of the lattice or crystal system
belongs to ?
a square lattice !!? NOT exact correct….
oblique, rectangular and square lattices !!
21
Important messages
The cell parameters (metrics) give only an indication of the
underlying symmetry. It is not the metric which determines
the symmetry !
Crystals, which belong to the oblique crystal system

(according to their symmetry), may have coincidentally cell
parameters like this:
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a = b, ' = 90
Vice versa: A crystal of the square crystal system has
(necessarily and due to the symmetry!) always the following
cell parameters: <latexit sha1_base64="CQLk64laORC9D7nHjIP5pT+o7PM=">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</latexit>
a = b, ' = 90
22
Wigner-Seitz cell
The Wigner-Seitz cell of a lattice point is defined as the volume that encloses all points
in space which are closer to this particular lattice point than to any other.
perpendicular line
primitive unit cell
Wigner-Seitz unit cell

(primitive unit cell)
non-primitive unit cell
23
Wigner-Seitz cell for graphene
200
150
C
100
50
50 100 150 200 250

24
1D Bravais lattices
There is only one direction, so if something will repeat, it

must repeat at a certain distance in that direction. There is
only one variable (the distance something will repeat) so there
is only one lattice. We can call this the linear Bravais lattice.
25
it Cell Definition
3D unit cells
parallelepiped
The unit cell is the unit,- itwhich
is defined
builds by
up six
the cell/lattice parameters:
whole crystal structure bythe three cell/
lattice
Unitconstants,
Cell the lengths of the edges (a, b, and c) and three angles
Attributes
repeated translations
between thesealong
edges all(α,
three spatial
β, and γ) directions.
z
z
z Metric
it is defined by six cell/lattice paramete
the three cell/lattice constants, the length
c and three angles between these edges (
y b y
y
a Symmetry
it contains all present symmetry elemen
x
defines the minimum size of the unit ce
x
x
Chemical Composition (Stoichiometry
the chemical content of an unit cell corr
26
chemical composition of the considered
z
Metri
it is
3D primitive lattices I a
c
b y
Symm
it c
triclinic
def
x
monoclinic
orthorhombic Chem
the
che
H2O HO HO HO H
2H:1O HO HO HO H
ortho-
triclinic monoclinic
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ortho- tetrago
triclinic = = 90
monoclinic rhombic tetrag
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rhombic
ortho-
triclinic monoclinic ↵= = = 90 tetr
rhombic
tatragonal
primitive = simple
primitive = simple
↵ = = = 90
primitive
a = b there = simple
<latexit sha1_base64="4B9JU/EoGm4tpUQvBP3wwv/8wn4=">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</latexit>
are lattice points only at every corn

there are lattice points only at every cor
but not inside the cell or at the faces or e
ortho- but not inside the
trigonal/ cell or at the faces or
tetragonal trigonal27there are lattice pointscubic
only at every
z
3D primitive lattices II a
c
b y
rhombohedral hexagonal x
H2O HO HO HO
HO HO HO
a=b 2H:1O
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trigonal/ ↵ = = 90
tetragonal trigonal = cubic
120
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trigonal/ hexagonal
a =trigonal
b=c cubic
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etragonal cubic
hexagonal
↵= =
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a=b=c
↵= = = 90
ly at every corner of the unit cell,
ry corner of the unit cell,
at the faces or edges
es or edges 28
z
Metric
it is defined by six cell/lat
7 crystal systems
the three cell/lattice co
c and three angles betwe
b y
a Symmetry
it contains all present sym
defines the minimum size
x
Chemical Composition (St

symmetry restriction for cell constant cell angles the chemical content of a
chemical composition of
low triclinic none H2O HO none

HO HO H2O H2O H2O H
2H:1O HO HO HO H2O H2O H2O H
monoclinic none
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= = 90
orthorhombic none
↵= = = 90
tetragonal a=b
↵= = = 90
rhombohedral a=b=c ↵= =
hexagonal a=b=c
= 120
<latexit sha1_base64="rFsPR6mHZN9lRd4K/Peb/D7yOSA=">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</latexit>
↵= = 90
high cubic a=b=c

↵= = = 90
If there is a lattice, where the lengths of lattice vectors a =
b=1 Angstrom and c=1.2 Angstrom, and the angle
If there is a lattice, where the lengths of lattice vectors a =
b=1 Angstrom and c=1.2 Angstrom, and the angle
triclinic, monoclinic, orthorhombic,

tetragonal lattices !!
7 primitive lattices (crystal sys.)
ortho-ortho- ortho- trigonal/trig

triclinic monoclinic ortho- tetragonal
tetragonal trigonal trigonal/
triclinic triclinictriclinic
monoclinicmonoclinic
monoclinic
rhombic
rhombic tetragonal
rhombic
tetragonal
trigonal trigonaltrigonal
hexagonalhex
rhombic hexagonal
primitive = simple
primitive = simple
primitive = simpleprimitive = simple
there there
are lattice
are pointspoints
lattice only atonly
everyat corner of the unit
everyatcorner of cell,
the unit cell,unit cell,
therebutare lattice there
points are
onlylattice
at points
every only
corner
not inside the cell or at the faces or edges of every
the corner
unit cell, of the
ho- but notbut
trigonal/ inside
not the cellthe
inside or at the
cell orfaces
at theorfaces
edgesor edges
ortho- tetragonal but not trigonal/ cubic
inside the cell or at the faces or edges
tho- tetragonal trigonal
trigonal ahexagonal trigonal/ cubic
mbic
ombic
mbic
• primitive
tetragonal= simple
trigonal
primitive unit
a hexagonal
primitive
a
cell comprises
unit
primitive
hexagonal
a primitive unit cell
cell
exactly 1 motif (1/8 * 8 = 1)
comprises
unit cell cubic
exactly exactly
comprises 1 motif 1(1/8
comprises exactly 1 motif (1/8 * 8 = 1)
* 8(1/8
motif = 1) * 8 = 1)
the primitive unit cell is the smallest possible unit cell
• there are lattice points only theat every
primitive
the corner
unit
primitive cellunit
is theof
cell the
smallest
is the
the primitive unit cell is the smallest possible unit cell
unit cell,
possible
smallest unitbut not
cellunit
possible cell
inside the cell or at theit isfaces and
always possible
it is always
edges,
to find suchi.e.
possiblepossible
a primitive
a primitive
to find such
unit cell
a primitive
unit cell
unit cellunit cell
comprises exactly 1 itbasis.
nts only at every corner of the unit cell, is always
possible to find such a primitive unit cell
it is always to find such a primitive
oints
ll or atonly
the at every
faces corner of the unit cell,
or edges
cell only
nts or at at•every
the the or
faces primitive unitunit
edgesof the
corner cellcell,
is the smallest possible unit cell.
comprises exactly 1 motif (1/8 * 8 = 1)
ell or at the faces or edges
ll comprises exactly 1 motif (1/8 * 8 = 1) 32
ll is the smallest possible unit cell
14 Bravais lattices
The 14 Bravais lattices
triclinic monoclinic orthorhombic tetragonal /rhombohetral
hexagonal/trigonal cubic
C(AB)
R
I
33
If lattice points are only at the corners of the unit cell, it is a primitive lattice; there a
Addition of further lattice points under retention of the symmetry
primitive lattices.
7 centered lattices. This leads to the 14 Bravais lattices.
Addition of further lattice points under retention of the symmetry give rise to 7
centered cells 7 centered lattices. This leads to the 14 Bravais lattices.
are only at the corners of the unit cell, it is a primitive lattice; there are 7 different
es.
s are only at the corners of the unit cell, it is a primitive lattice; there are 7 different
es. lattice points under retention of the symmetry give rise to 7 more lattices,
ther
ther
ces. lattice points
This leads under
to the retentionlattices.
14 Bravais of the symmetry give rise to 7 more lattices,
single-side face-centered
primitive (P)
ices. This leads to the 14 Bravais lattices.
/base centered (C)
primitive
primitive single-side face-centered
single-side body-centered body-cent
face-centered al
unit cell unit cell unit cell
unit cell unit cell unit ce
Addition of further lattice
points: under retention P of C(AB) I
the symmetry, give rise to 7 P C(AB) I
more lattices, 7centered
lattices. This leads to the
14 Bravais lattices.
body-centered (I) face-centered (F)

single-sideface-centered
single-side face-centered body-centered
body-centered all-side
all-side face-centered
face-centered
unit
unitcell
cell unitunit
cell cell unit cell
unit cell
34
entered Cells formula units/lattice points
primitive cells - lattice
Centered Cells formula units/lattice points
points
P
P
8 corners x 1/8 = 1 lattice point/unit cell
8 corners x 1/8 = 1 lattice point/unit cell
35
centered cells - additional points

ered Cells formula units/lattice points
C(AB)
C(AB)
units/lattice points
(8 corners x 1/8) + (2 faces x 1/2) = 2 lattice points/unit c
(8 corners x 1/8) + (2 faces x 1/2) = 2 lattice points/unit cell
36
entered Cells formula units/lattice points
II
(8 corners x 1/8) + (1 inside) = 2 lattice points/unit cell

(8 corners x 1/8) + (1 inside) = 2 lattice points/unit cell
37
ntered Cells formula units/lattice points
F
F

38
14 Bravais lattices ??
Bravais lattices
primitive lattices or
crystal systems
7 4 = 14 (?)
kind of centerings
39
14 Bravais lattices
triclinic monoclinic orthorhombic tetragonal /rhombohetral
hexagonal/trigonal cubic
C(AB) Ex2
Ex1 R
I
redundancy
F
40
example 1 of redundancy
r redundancy ? !
monoclinic
P I just the
monoclinic C monoclin
I
monoclinic C
41
attices example for non-compatible symmetry
Bravais lattices example for non-compatible symmetry
example 2 of redundancy
s lattices example for non-compatible symmetry
onal cubic
a
a
a
? !
? !
bic cubic P a
a
F ? C !
F C
a? a
a? just the tetragonal P
tetragonal P
F C tetragonal P
a?
tetragonal P
42
14 Bravais lattices The 14 Bravais lattices
Homework
triclinic monoclinic orthorhombic tetragonal
triclinic
hexagonal/trigonal
monoclinic ortho
B) C(AB)
R
I
43
R ?
Bravais !lattices and lattice vectors
?
!
body-centered cubic (bcc) face-centered cubic (bcc)
44
lattice vectors for bcc (cubic I)
a
a
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~a1 = (1, 1, 1)
~a2 2
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a ~a3
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a
<latexit sha1_base64="8whiwwBPO7WOIcPvZfoibONLVd0=">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</latexit>
~a1
~a2 = ( 1, 1, 1)
a 2
a
<latexit sha1_base64="oebYUnBQIDqOloh36p663mr8Shg=">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</latexit>
~a3 = (1, 1, 1)
2
45
lattice vectors for bcc (cubic F)
a
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~a1 = (1, 1, 0)
2
~a3 ~a2 a
<latexit sha1_base64="CpaUQpmpVDfHthjZ9zt8JfGBrhE=">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</latexit> <latexit sha1_base64="Uaarr/7WQ43BK16PMZzgmLoOVfE=">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</latexit>
<latexit sha1_base64="KKs6C2wI38c6eEYkhuMJAzebUUQ=">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</latexit>
~a2 = (0, 1, 1)
2
a
<latexit sha1_base64="B2hQHKDrV4xCRBYcLBJ7EYNgXxU=">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</latexit>
~a3 = (1, 0, 1)
~a1
46
Fcc
Wigner-Seitz cell for fcc
c
a a
a a b
Exercises #1
48
Exercises #2
49
Fractional coordinates :
Label the positions of atoms
in an unit cell
50
dinates Where are the atoms locates
inside of the unit cell?
are the atoms a = 5 Å, b = 20 Å, c = 15 Å = = = 90
he unit cell?
1. usage of the crystallographic system of coordinates 2. the lattice constants
Atom 1: x = 2.5 Å, y = 10 Å, z = 7.5 Å absolute coordinates
are used as units 3. theAtom
e crystallographic atomic site parameters
1: 0.5, 0.5, 0.5
areorgiven
relative ascoordinates
fractional a coordination
oordinates triple (x, y, z) and are fractional amounts of the lattice constants (a, b, c)
onstants are used

ms a = 5 Å, b = 20 Å, c = 15 Å = = = 90
c
site parameters Atom 1: x = 2.5 Å, y = 10 Å, z = 7.5 Å absolute coordinates
phic
a coordination Atom 1: 0.5, 0.5, 0.5 relative or fractional coordinates
) and are
mounts of the
tants
used(a, b, c)
a = 5 Å, b = 20 Å, cc= 15 Å = = =b90
a
ers
on Atom 1: x = 2.5 Å, y = 10 Å, z = 7.5 Å absolute coordinates
Atom 1: 0.5, 0.5, 0.5 relative or fractional coordinates
e
51
toms a = 5 Å, b = 20 Å, c = 15 Å = = = 90
ll? Where are the atoms locates
Atom 2: x = 5 Å, y = 10 Å, z = 0 Å absolute coordinates
graphic
s
Atom 2: 1, 0.5, 0 relative or fractional coordinates
are
s used a = 5 Å, b = 20 Å, c = 15 Å = = = 90
c
meters
hic Atom 1: 0.5, 0.5, 0.5 relative or fractional coordinates
nation
the
sed
, c)
c
s b
n a = 5 Å, b = a20 Å, c = 15 Å = = = 90
Atom 2: x = 5 Å, y = 10 Å, z = 0 Å absolute coordinates

Atom 2: 1, 0.5, 0 relative or fractional coordinates
52 b
a
ms a = 5 Å, b = 20 Å, c = 15 Å = = = 90
Where are the atoms locates

aphic
Atom 3: 0.5, 1, 0.5 relative or fractional coordinates
used
a = 5 Å, b = 20 Å, c = 15 Å = = = 90
c
ers Atom 1: x = 2.5 Å, y = 10 Å, z = 7.5 Å absolute coordinates
ic
ion Atom 1: 0.5, 0.5, 0.5 relative or fractional coordinates
he
ed
)
c
b
a = 5 Å, b = 20
a Å, c = 15 Å = = = 90

Atom 3: 0.5, 1, 0.5 relative or fractional coordinates
53
b
tes
Where are the atoms locates
he atoms
t cell?
(½,1,1)
allographic
ates (1,1,1)
(x,y,z)
nts are used
(½,0,½) (0,1,½)
rameters c (½,½,½)
rdination
are
s of the
b
a
a, b, c)
(1,y,0)
54
mbic tetragonal hexagonal/trigonal cubic
rhombohetral and
hexagonal lattices
R
trigonal/
agonal trigonal cubic
hexagonal
a=trigonal/
b
tetragonal trigonal <latexit sha1_base64="rFsPR6mHZN9lRd4K/Peb/D7yOSA=">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</latexit>
cubic
a=b=c ↵hexagonal
= = 90
↵= =
= 120
corner of the unit cell,
6-fold symmetry in hexagonal
lattice
when you rotate 60 degree

trigonal/
nal along the c-axis, the crystal cubic
hexagonal
system is invariant. After
doing 6 times, the system go <latexit sha1_base64="JceUKNbYTGvaD+TS+xBFky6kWi4=">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</latexit>
back to the origin. It is the so- = 120

called 6- fold symmetry.
rhombohedral / trigonal lattice
cube cube cube <latexit sha1_base64="0YIkxMNRa0L1LepqxxRzK9TH5PQ=">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</latexit>
<latexit sha1_base64="8Mzl0Rh0N07M3Nk+a1NvNOIpfow=">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</latexit>
↵= = < 90
<latexit sha1_base64="gJt4g2LGsePm/t1ngH0/I6dzpjA=">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</latexit>
↵= = = 90 ↵= = > 90
Transforming the Rhombohedral Lattice
Transforming the Rhombohedral Lattice
3-fold symmetry in
rhombohedral lattice I
3-fold axis of rotation
1 1 1
0
0 0 projection
fractional along
coordinate projection
projection
alongalong
3-fold symmetry in
the Rhombohedral Lattice
rhombohedral lattice II
otation
xis of rotation
projection
projection
The crystal system is invariant, only when you rotate 120 degree along
along
the c-axis,along
not 60 degree. It is the so-called 3-fold rotating symmetry.
The trigonal crystal system is characterized by its 3-fold rotational symmetry
rhombohedral to hexagonal
There areTrigonal
two differentRhombohedral Hexagonal-R
kinds of crystals belonging to this trigonal crystal system
lattice The trigonal crystal system is characterized by its 3-fold rotational symmetry hexagonal metri
1. those with a primitive rhombohedral unit cell/lattice
There are two different kinds of crystals belonging to this trigonal crystal system
rhombohedra
hexagonal metric (athree times
= b, = 120 ) the volum
2. those with a primitive hexagonal unit cell/lattice
rhombohedral centered (hR)
2. those with a primitive hexagonal unit cell/lattice
three times the volume of the primitive cell
b
l Hexagonal-R a
a
aracterized by its 3-fold rotational symmetry 120
new centered cell

crystals belonging to this trigonal crystal system
hexagonal metric (a = b, = 120 ) 12
dral unit cell/lattice rhombohedral centered (hR)
6-fold symmetry again ?
unit cell/lattice
new centered cell three times the volume of the primitive cell
b
onalTrigonal Rhombohedral
Rhombohedral Hexagonal-R
Hexagonal-R
3-fold symmetry only
he trigonal crystal system is characterized by its 3-fold rotational symmetry
3-fold axis of rotation!
in different fractional
coordinates
Trigonal byRhombohedral
gonal crystal system is characterized Hexagonal-R
its 3-fold rotational symmetry
c
are two different kinds of crystals belonging to this trigonal crystal system
R-centered hexagonal lattice

The trigonal crystal system is characterized by its 3-fold rotational symmetry
Trigonal Rhombohedral Hexagonal-R
ose with a primitive rhombohedral unit cell/lattice
There are two different kinds of crystals belonging to this trigonal crystal system
ose with a primitive hexagonal unit cell/lattice

c
2.Athose
rhombohedral lattice
b
with a primitive )
existsunit cell/lattice
hexagonal
But there is no rhombohedral

metric (a = b, = 120 ) crystal system b )
hedral centered (hR)
The advantage of transforming
a hexagonal
themetric
primitive
(a =rhombohedral
b, = 120 ) cell
rhombohedral centered counterpart
into its R-centered (hR) is )
that the 3-fold axis of rotation is
running along120 a
the c-direction b
a )
Sometimes, we do not call it a cube 120
rhombohedral lattice, but the a
(rhombohedral)R-centered hexagonal b
lattice, which is 3-fold symmetry a
along the c-axis.
a=b
62
the famous non-Bravais
lattice - hexagonal close
packing (hcp) structure
hcp structure
The hcp structure belongs to a hexagonal lattice with two
lattice points in (0,0,0) and (2/3,1/3,1/2).
Miller indices:
directions of lattice plane
• Miller indices are used to specify directions and planes.
• These directions and planes could be in lattices or in crystals.
• How to present Miller indices: Step 1— Identify the intercepts

on the x-, y- and z- axes. Step 2— Specify the intercepts in
fractional co-ordinates. Step 3 — Take the reciprocals of the
fractional intercepts
65
Miller indices on 2D lattices I
1, a2 , 1
<latexit sha1_base64="v+lZ6fHVpRSTHcI8PcNr2Y0FMao=">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</latexit>
! 1/a1 , a2 /a2 , 1/a3

! 1/1, 1/1, 1/1
~a2
! (010)
! [010]
~a1
• Step 1— Identify the intercepts on the a1-, a2- and a3- axes.
• Step 2— Specify the intercepts in fractional coordinates.
• Step 3 — Take the reciprocals of the fractional intercepts

According to the symmetry of the LA 66
Miller indices on 2D lattices II
a1 /2, a2 , 1
<latexit sha1_base64="36YLU9fbBF67BtBFQMaKJP3F3wc=">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</latexit>
! (a1 /2)/a1 , a2 /a2 , 1/a3

! 1/(1/2), 1/1, 1/1
~a2
! (210)
! [210]
~a1
According to the symmetr

67
Miller indices on 2D lattices III
a1 , a2 /2, 1
<latexit sha1_base64="ygy/rvkTZKOUabxz2FjwXCF/WlI=">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</latexit>
! ( a1 )/a1 , (a2 /2)/a2 , 1/a3

! 1/( 1), 1/(1/2), 1/1
~a2
! (12̄0)
! [12̄0]
~a1
According to the symmetr

68
Exercises
Excercise Determining Miller Indices
C A: ?
B: ?
C: ?
B
D D: ?
E E: ?
A
b
a
69
Messages from Miller indices
d spacings
d010
(010)
• The lower the
indices imply
lower the thethe highe
indices
higher thethe
density
densityof
of lattice
lattice points ont
points onto this plane.
this plane
d120
• The lowerthe
indices imply the
lower the indices the larger
larger the distance d
the distance d between two
between two adjacent
planes of adjacent
a planeplanes
familyof a plane famil
(120)
70
Miller indices in 3D lattices I
71
Miller indices in 3D lattices II
72
Miller indices in 3D lattices III
73
Miller indices in 3D lattices IV
a1 , a2 , a3 ! a1 /a1 , a2 /a2 , a3 /a3

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! 1/1, 1/( 1), 1/1 ! (11̄1) ! [11̄1]

74
Miller indices in 3D lattices V
a1 , a2 , a3 ! a1 /a1 , a2 /a2 , a3 /a3

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! 1/1, 1/1, 1/( 1! (111̄) ! [111̄]

75
Miller indices Miller
of faces
Indices of Faces
+a
100
1-10 110
-b 0-10 010 +b
(100)
-1-10 -110
(110)
combination of a hexahedron (cube) and
-100
a rhombic dodecahedron
-a
the outermost planes of a crystal

build the faces!

Crystal Structure

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Crystal Structure

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Crystal structures

iclinic Morphology of Pyrite

homogeneous, anisotropic, and

are composed of constituents that are strictly

Homogeneity is a property of composition. If a system is

SiO2 SiO4 tetrahedra

at certain they are directional.

electric polarizability, magnetization

avability elasticity, expansion properties

NaCl (sodium chloride)

translational symmetry is represented by lattice vectors

NOT an unit cell !!

The axes should be, if possible, orthogonal

5 possible primitive unit cells,

Centered cells contain additional lattice points.

The purpose is to describe the crystal in a higher

The centered unit cell possess the same

square lattice hexagonal lattice

a = b, ' = 90 a = b, ' = 120

oblique none none centered ?

square a=b centered ?

hexagonal a=b centered ?

a square lattice !!? NOT exact correct….

oblique, rectangular and square lattices !!

Crystals, which belong to the oblique crystal system

primitive unit cell

Wigner-Seitz unit cell

50 100 150 200 250

There is only one direction, so if something will repeat, it

are lattice points only at every corn

Chemical Composition (St

low triclinic none H2O HO none

high cubic a=b=c

triclinic, monoclinic, orthorhombic,

ortho-ortho- ortho- trigonal/trig

body-centered (I) face-centered (F)

8 corners x 1/8 = 1 lattice point/unit cell

8 corners x 1/8 = 1 lattice point/unit cell

centered cells - additional points

(8 corners x 1/8) + (2 faces x 1/2) = 2 lattice points/unit c

(8 corners x 1/8) + (2 faces x 1/2) = 2 lattice points/unit cell

(8 corners x 1/8) + (1 inside) = 2 lattice points/unit cell

(8 corners x 1/8) + (6 faces x 1/2) = 4 lattice points/unit cell

body-centered cubic (bcc) face-centered cubic (bcc)

onstants are used

Atom 2: x = 5 Å, y = 10 Å, z = 0 Å absolute coordinates

Where are the atoms locates

Atom 3: x = 2.5 Å, y = 20 Å, z = 7.5 Å absolute coordinates

when you rotate 60 degree

back to the origin. It is the so- = 120

new centered cell

3-fold axis of rotation!

R-centered hexagonal lattice

1. those with a primitive rhombohedral unit cell/lattice

But there is no rhombohedral

• These directions and planes could be in lattices or in crystals.

• How to present Miller indices: Step 1— Identify the intercepts

! 1/a1 , a2 /a2 , 1/a3

• Step 2— Specify the intercepts in fractional coordinates.

• Step 3 — Take the reciprocals of the fractional intercepts

! (a1 /2)/a1 , a2 /a2 , 1/a3

• Step 2— Specify the intercepts in fractional coordinates.

According to the symmetr