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Chapter 3: The Structure of Crystalline Solids

ISSUES TO EXPLORE...
• What is the difference in atomic arrangement
between crystalline and noncrystalline solids?
• What are the crystal structures of metals/ceramics?
• What are the characteristics of crystal structures?
• How are crystallographic points, directions, and
planes specified?
• What characteristics of a material’s atomic
structure determine its density?

Chapter 3 - 1

Energy and Packing

• Non dense, random packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

• Dense, ordered packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

Ordered structures tend to be nearer the

minimum in bonding energy and are more stable.
Chapter 3 - 2

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Materials and Atomic Arrangments

Crystalline materials...
• atoms arranged in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers crystalline SiO2
Adapted from Fig. 3.40(a),
Callister & Rethwisch 5e.

Si Oxygen
Noncrystalline materials...
• atoms have no periodic arrangement
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
Adapted from Fig. 3.40(b),
Callister & Rethwisch 5e.

Chapter 3 - 3

Metallic Crystal Structures:

Atomic Packing
• Dense atomic packing for crystal structures
of metals.
• Reasons for dense packing:
- Bonds between metal atoms are nondirectional.
- Nearest neighbor distances tend to be small in
order to lower bond energy.
- High degree of shielding (of ion cores) provided
by free electron cloud.
• Crystal structures for metals simpler than
structures for ceramics and polymers.
We will examine three such structures for metals...
Chapter 3 - 4

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Simple Cubic (SC) Crystal Structure

• Centers of atoms located at the eight corners of a cube
• Rare due to low packing density (only Po has this structure)
• Close-packed directions are cube edges.
• Coordination # = 6
(# nearest neighbors)

Click once on image to start animation

(Courtesy P.M. Anderson)

Chapter 3 - 5

Definitions
Coordination Number

Coordination Number = number of nearest-neighbor

or touching atoms

Atomic Packing Factor (APF)

Volume of atoms in unit cell*

APF =
Volume of unit cell
*assume hard spheres

Chapter 3 - 6

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Atomic Packing Factor (APF)

for Simple Cubic

volume
atoms atom
a 4
unit cell 1 π (0.5a) 3
R = 0.5a 3
APF = = 0.52
a 3 volume
close-packed unit cell
directions
Unit cell contains 1 atom = 8 x 1/8 = 1 atom/unit cell

Chapter 3 - 7

Body-Centered Cubic Structure (BCC)

• Atoms located at 8 cube corners with a single atom at cube center.
--Note: All atoms in the animation are identical; the center atom is shaded
differently for ease of viewing.

ex: Cr, W, Fe ( ), Ta, Mo

• Coordination # = 8

Adapted from Fig. 3.2,

Click once on image to start animation Callister & Rethwisch 5e.
(Courtesy P.M. Anderson)
2 atoms/unit cell: 1 center + 8 corners x 1/8

Chapter 3 - 8

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VMSE Screenshot – BCC Unit Cell

Chapter 3 - 9

Atomic Packing Factor: BCC

• APF for the body-centered cubic structure = 0.68

4R = 3 a

2a

For close-packed directions

R R = 3 a/4
a
volume
atoms
4 atom
unit cell 2 π ( 3a/4) 3
3
APF =
volume a3
unit cell Chapter 3 - 10

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Face-Centered Cubic Structure (FCC)

• Atoms located at 8 cube corners and at the centers of the 6 faces.
--Note: All atoms in the animation are identical; the face-centered atoms
are shaded differently for ease of viewing.

ex: Al, Cu, Au, Pb, Ni, Pt, Ag

• Coordination # = 12

Adapted from Fig. 3.1, Callister & Rethwisch 5e.

Click once on image to start animation
(Courtesy P.M. Anderson) 4 atoms/unit cell: 6 face x 1/2 + 8 corners x 1/8

Chapter 3 - 11

Atomic Packing Factor: FCC

• APF for the face-centered cubic structure = 0.74
maximum achievable APF
For close-packed directions:

4R = 2 a
2
a
Unit cell contains: 6 x 1/2 + 8 x 1/8
a = 4 atoms/unit cell
atoms volume
4 atom
unit cell 4 π ( 2a/4) 3
3
APF = = 0.74
a3 volume
unit cell Chapter 3 - 12

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FCC Plane Stacking Sequence

• ABCABC... Stacking Sequence–Close-Packed Planes of Atoms
• 2D Projection
B B
C
A
A sites B B B
C C
B sites B B
C sites

A Close-Packed
• Stacking Sequence B
Referenced to an C Plane
FCC Unit Cell.

Chapter 3 - 13

Hexagonal Close-Packed Structure

(HCP)
• ABAB... Stacking Sequence–Close-Packed Planes of Atoms
• 3D Projection • 2D Projection

A sites Top layer

c
B sites Middle layer

A sites Bottom layer

a

• Coordination # = 12 6 atoms/unit cell

• APF = 0.74 ex: Cd, Mg, Ti, Zn
• Ideal c/a = 1.633
Chapter 3 - 14

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Theoretical Density for Metals, 

Mass of Atoms in Unit Cell (nA / N A )

Density =  = =
Total Volume of Unit Cell VC
nA
=
VC NA

where n = number of atoms/unit cell

A = atomic weight
VC = Volume of unit cell = a3 for cubic
NA = Avogadro’s number
= 6.022 x 1023 atoms/mol

Chapter 3 - 15

Theoretical Density Computation for Chromium

• Cr has BCC crystal structure
A = 52.00 g/mol
R = 0.125 nm
n = 2 atoms/unit cell
a = 4R/ 3 = 0.2887 nm
R
a VC = a3 = 2.406 x 10-23 cm3
atoms g
unit cell mol
n A 2 52.00
= = = 7.19 g/cm3
VC NA 2.406 x 10-23 6.022 x 1023 atoms
volume mol
unit cell ρactual = 7.18 g/cm3
Chapter 3 - 16

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Atomic Bonding in Ceramics

• Bonding:
-- Can be ionic and/or covalent in character.
-- % ionic character increases with difference in
electronegativity of atoms.
• Degree of ionic character may be large or small:
CaF2: large
SiC: small

Chapter 3 - 17

Ceramic Crystal Structures

Oxide structures
– oxygen anions larger than metal cations
– close packed oxygen in a lattice (usually FCC)
– cations fit into interstitial sites among oxygen ions

Chapter 3 - 18

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Factors that Determine Crystal Structure

1. Relative sizes of ions – Formation of stable structures:
--maximize the # of oppositely charged ion neighbors.
- - - - - -
+ + +
Adapted from Fig. 3.5,
Callister & Rethwisch 5e.
- - - - - -
unstable stable stable
2. Maintenance of
Charge Neutrality : F-
CaF 2 : Ca 2+ +
--Net charge in ceramic
cation anions
should be zero.
--Reflected in chemical F-
formula:
A m Xp
m, p values to achieve
charge neutrality Chapter 3 - 19

Coordination Number and Ionic Radii

r cation
• Coordination Number increases with r
anion
To form a stable structure, how many anions can
surround around a cation?
r cation Coord. ZnS
r anion Number (zinc blende)
Adapted from Fig. 3.8,
< 0.155 2 linear Callister & Rethwisch 5e.

0.155 - 0.225 3 triangular NaCl

(sodium
0.225 - 0.414 4 tetrahedral chloride)
Adapted from Fig. 3.6,
Callister & Rethwisch 5e.

0.414 - 0.732 6 octahedral CsCl

(cesium
chloride)
0.732 - 1.0 8 cubic Adapted from Fig. 3.7,
Adapted from Table 3.3, Callister & Rethwisch 5e.
Callister & Rethwisch 5e.
Chapter 3 - 20

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Computation of Minimum Cation-Anion

Radius Ratio
• Determine minimum rcation/ranion for an octahedral site
(C.N. = 6)
2ranion + 2rcation = 2a

a = 2ranion
2ranion + 2rcation = 2 2ranion

ranion + rcation = 2ranion rcation = ( 2 -1)ranion

rcation
= 2 - 1 = 0.414
ranion
Chapter 3 - 21

Bond Hybridization
Bond Hybridization is possible when there is significant
covalent bonding
– hybrid electron orbitals form
– For example for SiC
• XSi = 1.8 and XC = 2.5

% ionic character = 100 {1- exp[-0.25(X Si - X C )2 ]} = 11.5%

• ~ 89% covalent bonding
• Both Si and C prefer sp3 hybridization
• Therefore, for SiC, Si atoms occupy tetrahedral sites

Chapter 3 - 22

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Example Problem: Predicting the Crystal

Structure of FeO
• On the basis of ionic radii, what crystal structure
would you predict for FeO?
Cation Ionic radius (nm) • Answer:
Al 3+ 0.053 rcation 0.077
=
Fe 2+ 0.077 ranion 0.140
3+
Fe 0.069 = 0.550
Ca 2+ 0.100
based on this ratio,
-- coord # = 6 because
Anion
0.414 < 0.550 < 0.732
O2- 0.140
-- crystal structure is NaCl
Cl - 0.181
Data from Table 3.4,
F- 0.133 Callister & Rethwisch 5e.

Chapter 3 - 23

Rock Salt Structure

Same concepts can be applied to ionic solids in general.
Example: NaCl (rock salt) structure
rNa = 0.102 nm

rCl = 0.181 nm

rNa/rCl = 0.564

 cations (Na+) prefer octahedral sites

Adapted from Fig. 3.6,

Callister & Rethwisch 5e.

Chapter 3 - 24

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MgO and FeO

MgO and FeO also have the NaCl structure
O2- rO = 0.140 nm

Mg2+ rMg = 0.072 nm

rMg/rO = 0.514

 cations prefer octahedral sites

Adapted from Fig. 3.6,

Callister & Rethwisch 5e.

So each Mg2+ (or Fe2+) has 6 neighbor oxygen atoms

Chapter 3 - 25

AX Crystal Structures
AX–Type Crystal Structures include NaCl, CsCl, and zinc blende

Cesium Chloride structure:

rCs + 0.170
= = 0.939
rCl- 0.181

 Since 0.732 < 0.939 < 1.0,

cubic sites preferred

Adapted from Fig. 3.7,

So each Cs+ has 8 neighbor Cl-
Callister & Rethwisch 5e.

Chapter 3 - 26

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AX2 Crystal Structures

Fluorite structure

• Calcium Fluorite (CaF2)

• Cations in cubic sites

• UO2, ThO2, ZrO2, CeO2

• Antifluorite structure –
positions of cations and
anions reversed

Adapted from Fig. 3.9,

Callister & Rethwisch 5e.

Chapter 3 - 27

ABX3 Crystal Structures

• Perovskite structure

Ex: complex oxide

BaTiO3

Adapted from Fig. 3.10,

Callister & Rethwisch 5e.

Chapter 3 - 28

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VMSE Screenshot – Zinc Blende Unit Cell

Chapter 3 - 29

Density Computations for Ceramics

Number of formula units/unit cell

n¢(SAC + SAA )
r=
VC N A
Avogadro’s number
Volume of unit cell

SAC = sum of atomic weights of all cations in formula unit

SAA= sum of atomic weights of all anions in formula unit

Chapter 3 - 30

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Densities Comparison for Four Material Types

In general Metals/
Graphite/
Composites/
ρmetals > ρceramics > ρpolymers Alloys
Ceramics/
Semicond
Polymers
fibers
30
Why? Platinum
Based on data in Table B1, Callister
*GFRE, CFRE, & AFRE are Glass,
20 Gold, W
Metals have... Tantalum Carbon, & Aramid Fiber-Reinforced
Epoxy composites (values based on
• close-packing 60% volume fraction of aligned fibers
10 Silver, Mo in an epoxy matrix).
(metallic bonding) Cu,Ni
Steels
• often large atomic masses Tin, Zinc
Zirconia

ρ (g/cm3 )
5
Ceramics have... 4
Titanium
Al oxide
• often lighter elements 3
Diamond
Si nitride
Aluminum Glass -soda Glass fibers
Polymers have... 2
Concrete
Silicon PTFE GFRE*
Carbon fibers
• low packing density Magnesium Graphite
Silicone CFRE*
Aramid fibers
PVC AFRE*
(often amorphous) 1
PET
PS
• lighter elements (C,H,O) PE

Composites have... 0.5

• moderate to low densities 0.4
Wood

0.3

Chapter 3 - 31

Silicate Ceramics
Most common elements on earth are Si & O

Si4+

O2-

Figs. 3.11 & 3.10, Callister &

Rethwisch 5e crystobalite

• SiO2 (silica) polymorphic forms are quartz,

crystobalite, & tridymite
• The strong Si-O bonds lead to a high melting
temperature (1710ºC) for this material

Chapter 3 - 32

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Silicates
Bonding of adjacent SiO44- accomplished by the
sharing of common corners, edges, or faces

Adapted from Fig.

3.13, Callister &
Rethwisch 5e.
Mg2SiO4 Ca2MgSi2O7

Presence of cations such as Ca2+, Mg2+, & Al3+

1. maintain charge neutrality, and
2. ionically bond SiO44- to one another
Chapter 3 - 33

Glass Structure
• Basic Unit: Glass is noncrystalline (amorphous)
4- • Fused silica is SiO2 to which no
Si0 4 tetrahedron impurities have been added
Si 4+ • Other common glasses contain
O2- impurity ions such as Na+, Ca2+,
Al3+, and B3+

• Quartz is crystalline
Na +
SiO2:
Si 4+
O2-

(soda glass)
Adapted from Fig. 3.41,
Callister & Rethwisch 5e.

Chapter 3 - 34

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Layered Silicates
• Layered silicates (e.g., clays, mica, talc)
– SiO4 tetrahedra connected
together to form 2-D plane

• A net negative charge is associated

with each (Si2O5)2- unit

• Negative charge balanced by

adjacent plane rich in positively
charged cations

Fig. 3.14, Callister &

Rethwisch 5e.

Chapter 3 - 35

Layered Silicates (cont)

• Kaolinite clay alternates (Si2O5)2- layer with Al2(OH)42+
layer

Fig. 3.15, Callister &

Rethwisch 5e.

Note: Adjacent sheets of this type are loosely bound to

one another by van der Waal’s forces.
Chapter 3 - 36

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Polymorphic Forms of Carbon

Diamond
– tetrahedral bonding of
carbon
• hardest material known
• very high thermal
conductivity
– large single crystals –
gem stones
– small crystals – used to
grind/cut other materials
– diamond thin films
Fig. 3.17, Callister &
• hard surface coatings – Rethwisch 5e.
used for cutting tools,
medical devices, etc.

Chapter 3 - 37

Polymorphic Forms of Carbon (cont)

Graphite
– layered structure – parallel hexagonal arrays of
carbon atoms

Fig. 3.18, Callister &

Rethwisch 5e.

– weak van der Waal’s forces between layers

– planes slide easily over one another -- good
lubricant
Chapter 3 - 38

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Chapter 3 - 39

Single Crystals
• When the periodic arrangement of atoms (crystal structure)
extends without interruption throughout the entire specimen.
-- diamond single -- single crystal for
crystals for abrasives turbine blade
(Courtesy Martin
Deakins, GE
Superabrasives,
Worthington, OH.
Used with
permission.)

-- Quartz single crystal

Courtesy P.M. Anderson

Fig. 9.42(c), Callister &

Rethwisch 5e.
(courtesy of Pratt and Whitney)
Chapter 3 - 40

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Polycrystalline Materials
• Most engineering materials are composed of many small,
single crystals (i.e., are polycrystalline).
large
grain
Courtesy of Paul E. Danielson, Teledyne Wah

1 mm
Chang Albany

small
grain
• Nb-Hf-W plate with an electron beam weld.
• Each "grain" is a single crystal.
• Grain sizes typically range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers).
Chapter 3 - 41

Anisotropy

• Anisotropy — Property value depends on

crystallographic direction of measurement.
- Observed in single crystals. E (diagonal) = 273 GPa
- Example: modulus
of elasticity (E) in BCC iron

E(edge) ≠ E(diagonal)

E (edge) = 125 GPa

Unit cell of BCC iron

Chapter 3 - 42

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Isotropy
• Polycrystals
200 μm
- Properties may/may not
vary with direction.
- If grains randomly oriented:
properties isotropic.
(Epoly iron = 210 GPa)
- If grains textured (e.g.,
deformed grains have
preferential crystallographic
orientation):
Fig. 5.20(b), Callister & Rethwisch 5e.
properties anisotropic. [Fig. 4.15(b) is courtesy of L.C. Smith and C. Brady, the
National Bureau of Standards, Washington, DC (now the
National Institute of Standards and Technology,
Gaithersburg, MD).]

Chapter 3 - 43

Polymorphism/Allotropy
• Two or more distinct crystal structures for the same
material (allotropy/polymorphism)
Iron system
Titanium: α or β forms T
liquid
1538°
Carbon:
Temperature

C BCC
δ-Fe
diamond, graphite
1394°
C FCC
γ-Fe
912°C
α-Fe BCC

Chapter 3 - 44

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Point Coordinates
A point coordinate is a lattice position in a unit cell
Determined as fractional multiples of a, b, and c unit
cell edge lengths
Example: Unit cell upper corner
z 1. Lattice position is
a,111
b, c a, b, c
c
2. Divide by unit cell edge
lengths (a, b, and c) and
remove commas
y
a b
x

3. Point coordinates for unit cell corner are 111

Chapter 3 - 45

Crystallographic Directions I.
Example Problem I Algorithm – determine direction indices
z 1. Determine coordinates of vector tail, pt. 1:
x1, y1, & z1 ; and vector head, pt. 2: x2, y2, & z2.
2. Tail point coordinates subtracted from head
point coordinates.
pt. 2
3. Normalize coordinate differences in terms
pt. 1: of lattice parameters a, b, and c:
head y
tail

x 4. Reduce to smallest integer values

5. Enclose indices in square brackets, no
ex: commas [uvw]
pt. 1 x1 = 0, y1 = 0, z1 = 0
pt. 2 x2 = a, y2 = 0, z2 = c/2
=> 1, 0, 1/2 => 2, 0, 1
=> [ 201 ]
Chapter 3 - 46

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Crystallographic Directions II:

Example Problem 2
z pt. 2
head 1. Point coordinates of tail and head
tail pt. 1 x1 = a, y1 = b/2, z1 = 0
head pt. 2 x2 = -a, y2 = b, z2 = c
2 & 3. Subtract and normalize
y
pt. 1:
x tail => -2, 1/2, 1
4 & 5. Multiply by 2 to eliminate the fraction, then place in
square brackets (no commas)
-4, 1, 2 => [ 412 ] where the overbar represents a
negative index
Family of directions – all directions that are crystallographically equivalent
(have the same atomic spacing) – indicated by indices in angle brackets
Ex: <100> = [100], [010], [001], [100], [010], [001]
Chapter 3 - 47

Common Crystallographic Directions

Adapted from Fig. 3.21,

Callister & Rethwisch 5e.

Chapter 3 - 48

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Linear Density of Atoms (LD)

number of atoms centered on direction vector
LD
length of direction vector
=
ex: linear density of Al in [110]
direction
There are 2 half atoms and 1 full atom
= 2 atoms centered on vector

# atoms

2 2
LD = = = 3.5 nm-1
a 2a 2 (0.405 nm)
length
a = 0.405 nm
Chapter 3 - 49

Crystallographic Planes
Algorithm for determining the Miller Indices of a
plane
1. If plane passes through selected origin, establish a
new origin in another unit cell
2. Read off values of intercepts of plane (designated
A, B, C) with x, y, and z axes in terms of a, b, c
3. Take reciprocals of intercepts
4. Normalize reciprocals of intercepts by multiplying
by lattice parameters a, b, and c
4. Reduce to smallest integer values
5. Enclose resulting Miller Indices in parentheses, no
commas i.e., (hkl)

Chapter 3 - 50

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Crystallographic Planes
Example Problem I

x y z
z
1. Relocate origin – not needed c
2. Intercepts a b ∞c
3. Reciprocals 1/a 1/b 1/∞c
4. Normalize a/a b/b c/∞c
y
a b
1 1 0
5. Reduction 1 1 0 x
6. Miller Indices (110)

Chapter 3 - 51

Crystallographic Planes
Example Problem II

x y z
z
1. Relocate origin – not needed c
2. Intercepts a/2 ∞b ∞c
3. Reciprocals 2/a 1/∞b 1/∞c
4. Normalize 2a/a b/∞b c/∞c
y
a b
2 0 0
5. Reduction 2 0 0 x
6. Miller Indices (200)

Chapter 3 - 52

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Crystallographic Planes
Example Problem III
x y z z
1. Relocate origin – not needed
c
2. Intercepts a/2 b 3c/4 ·
3. Reciprocals 2/a 1/b 4/3c
4. Normalize 2a/a b/b 4c/3c · y
·
2 1 4/3 a b
5. Reduction (x3) 6 3 4 x
6. Miller Indices (634)

Family of planes – all planes that are crystallographically equivalent (have

the same atomic packing) – indicated by indices in braces
Ex: {100} = (100), (010), (001), (100), (010), (001)

Chapter 3 - 53

Common Crystallographic Planes

Fig. 3.24, Callister &

Rethwisch 5e.

Chapter 3 - 54

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VMSE Screenshot – Crystallographic Planes

Additional practice on indexing crystallographic planes

Chapter 3 - 55

Crystallographic Planes (HCP)

• For hexagonal unit cells a similar procedure is used
– Determine the intercepts with the a1, a2, and z axes, then
determine the Miller-Bravais Indices h, k, i, and l z
example a1 a2 c
1. Relocate origin – not needed
2. Intercepts a ∞a c
3. Reciprocals 1/a 1/∞a 1/c a2
4. Normalize a/a a/∞a c/c
1 0 1 a3
5. Reduction h=1 k=0 l=1
a1
6. Determine index i = -(h + k) i = -(1 + 0) = -1
7. Miller-Bravais Indices

Chapter 3 - 56

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Planar Density of Atoms (PD)

number of atoms centered on a plane
PD
area of plane
=

2D repeat unit
ex: planar density of (100) plane of BCC Fe
There are 4 quarter atoms
4
a= R = 1 atom centered on plane
3
4 4
a= R = (0.1241 nm) = 0.287 nm
3 3

# atoms
Radius of iron, 1 1 atom atoms
R = 0.1241 nm PD = = = 12.1
a2 (0.287 nm)2 nm2
area
Chapter 3 - 57

VMSE Screenshot – Atomic Packing –

(111) Plane for FCC

FCC Unit Cell

Chapter 3 - 58

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X-Ray Diffraction

• To diffract light, the diffraction grating spacing must be

comparable to the light wavelength.
• X-rays are diffracted by planes of atoms.
• Interplanar spacing is the distance between parallel planes
of atoms.

Chapter 3 - 59

X-Rays to Determine Crystal Structure

• Crystallographic planes diffract incoming X-rays

reflections must
be in phase for
a detectable signal,
extra λ n = 2d sin 
distance
travelled θ θ
by wave “2” spacing
= 2 (d sin ) d between
planes

Measurement of X-ray
nλ
diffraction angle, c, intensity d=
(measured 2 sin θc
allows computation of
By detector)
interplanar spacing, d.
Diffraction occurs when  = c
θ
θc
Chapter 3 - 60

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X-Ray Diffraction Pattern

z z z
c c c
(110)
y plane y y
a b a b a b
Intensity (relative)

x x x (211)
plane

(200)
plane

Diffraction angle 2θ

Diffraction pattern for polycrystalline α-iron (BCC)

Chapter 3 - 61

Chapter 3 - 62

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Chapter 3 - 63

Summary
• Atoms may assemble into crystalline (ordered) or
amorphous (disordered) structures.
• Common metallic crystal structures are FCC, BCC, and
HCP. Coordination number and atomic packing factor
are the same for both FCC and HCP crystal structures.
• We can calculate the theoretical density of a metal, given
its crystal structure, atomic weight, and unit cell lattice
parameters.
• Ceramic crystal structures are based on:
-- maintaining charge neutrality
-- cation-anion radii ratios.
• Crystallographic points, directions and planes are specified in
terms of indexing schemes. Crystallographic directions and
planes are related to atomic linear densities and planar densities.

Chapter 3 - 64

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Summary (continued)
• Crystallographic points, directions and planes may be
specified in terms of indexing schemes.

• Atomic and planar densities are related to

crystallographic directions and planes, respectively.

• Materials can exist as single crystals or polycrystalline.

• For most single crystals, properties vary with

crystallographic
orientation (i.e., are anisotropic).
• For polycrystalline materials having randomly oriented
grains, properties are independent of crystallographic
orientation (i.e., they are isotropic).

Chapter 3 - 65

Summary (continued)
• Some materials can have more than one crystal
structure. This is referred to as polymorphism (or
allotropy).
• X-ray diffraction is used for crystal structure and
interplanar spacing determinations.

Chapter 3 - 66

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Determine the Miller indices for the planes shown in the following unit cell:

Solution

For plane A we will move the origin of the coordinate system one unit cell distance to the upward along the
z axis; thus, this is a (322) plane, as summarized below.

x y z

a b c
Intercepts –
3 2 2
1 1 1
Intercepts in terms of a, b, and c –
3 2 2
  
Reciprocals of intercepts 3 2 –2
Reduction (not necessary)
  
Enclosure (322)


For plane B we will move the original of the coordinate system on unit cell distance along the x axis; thus, this is a
(1 01) plane, as summarized below.

x y z

a c
Intercepts – b
2 2
1 1
Intercepts in terms of a, b, and c – 
2 2
Reciprocals of intercepts  –2 0  2
Reduction –1 0 1
 
Enclosure (1 01)



Chapter 3 - 68

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Chapter 3 - 69

Chapter 3 - 70

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Chapter 3 - 71

Chapter 3 - 72

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