CERE 201 Lec 1GEOMETRY OF CRYSTALS

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CER 128
LECTURE NO. 1 :THE GEOMETRY OF
CRYSTALS
LORI-ANN I. CABALO September, 2022

Department of Materials and Resources Engineering &
Technology (DMRET)
College of Engineering and Technology (COET)
lori-ann.cabalo@g.msuiit.edu.ph
• Materials drive our society

– Stone Age
– Bronze Age
– Iron Age
– Now?
• Silicon Age?
• Polymer Age?
• INFORMATION AGE
LECTURE NO. 1: THE GEOMETRY OF CRYSTALS CABALO, September 22| Page 2
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“THE STRUCTURE OF MATERIALS CONCERNS THE QUANTITATIVE

DESCRIPTION OF THE ARRANGEMENTS OF THE COMPONENTS
THAT MAKE UP THE MATERIAL ON ALL RELEVANT LENGTH
SCALES.”
MATERIALS: INTEGRAL PART OF TECHNOLOGICAL DEVELOPMENT AND THE STUDY OF

MATERIALS OFFERS GREAT OPPORTUNITIES FOR ADVANCEMENTS.
BRIEF HISTORY OF MATERIALS:
1) CONSTRUCTION MATERIALS>HOUSING>ROOF MATERIALS: NIPA, GALVANIZED

IRON, CEMENT-BASED, CLAY AND STRAWS, CERAMICS, ADOBE, TEXTILE, POLYMER, ICE…
2) FORMERS/TRANSFORMERS:
ANIMALS AND HUMAN BEING and NATURAL PHENOMENA:
ALCHEMISTS,GEOLOGIST/METALLURGIST/CHEMIST/CERAMIST/
PHYSICIST/BIOLOGIST/MATERIALS SCIENTISTS/ENGINEERS/consumers
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Materials and Packing

Crystalline materials...
• atoms pack in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers crystalline SiO2
Si Oxygen
Noncrystalline materials...
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
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CHEMISTRY CABALO, September 22| Page 7
Ceramics---can be defined as solid compounds that are formed by

the application of heat, and sometimes heat and pressure,
comprising at least one metal and a nonmetallic elemental solid or
a nonmetal, a combination of at least two nonmetallic elemental
solids, or a combination of at least two nonmetallic elemental
solids and a nonmetal.
NMESs---Nonmetallic Elemental Solids

• covalently bonded solids
• insulators (B, S, C or diamond) and semiconductors (Si, Ge)
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Examples of ceramic materials:

➢MgO → Mg metal + O2 nonmetal
➢Silica → NMES (Si) + nonmetal (O2)
➢TiC and ZrB2 → metals (Zr, Ti) + NMESs (C, B)
➢SiC → combines two NMESs
➢BaTiO3, YBa2Cu3O7, and Ti3SiC2 → nonbinary compounds or ceramics
➢ Oxides, nitrides, borides, carbides, silicides of all metals and NMESs
➢ Earliest known ceramics are silicate-based materials made of

silicate-containing minerals from rocks, dust, mud, mountains and
sand.
*** Silicate-based products include cement, bricks, glass, and
concrete
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Classification of solids
-----solid is dimensionally stable and has a volume of its own.
A) Bonding type
Primary bonds Secondary bonds
• ionic dipole-dipole
• covalent london dispersion
• metallic hydrogen
• van der waals
B) Atomic arrangement
Ordered Disordered
Atomic arrangement regular random
Order long range short range
Name crystalline amorphous
(crystal) (glass)
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Crystal: is a solids in which the constituent atoms, molecules, or ions are packed in a regularly
ordered, repeating pattern extending in all three spatial dimensions. Long range order exist
Noncrystalline(amorphous): materials that don’t crystallize, this long range atomic order is absent
Crystal structure: it is the manner in which atoms, ions, or molecules are spatially arranged.
Crystal system: is described in terms of the unit cell geometry.
• A crystal structure is described by both the geometry of, and atomic arrangements within the unit
cell, whereas a
• Crystal system is described only in terms of the unit cell geometry.
•For example, face-centered cubic and body-centered cubic are crystal structures that belong to
the cubic crystal system.
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TYPES OF SOLID MOLECULAR IONIC COVALENT METALLIC

UNITS THAT molecules ions atoms (+) ions in electron
OCCUPY gas
LATTICE POINTS
BINDING FORCE Van der Waals, Electrostatic Shared electrons Electrical
dipole-diploe attraction attraction between
(+) ions in
electrons
PROPERTIES Very soft, low MP, Hard, brittle, fairly Very hard, very Hard or soft,
(FEW) volatile, insulator high MP, good high MP, non- moderate to very
insulator conductor/ high MP, good
superconductors conductors
BONDING Covalent
WITHIN A
MOLECULE
EXAMPLES H2, water, CO2 NaCl, CaCO3 Cd, SiC, SiO2 Na, Ti, Cu
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Crystal Systems
Unit cell: smallest repetitive volume which
contains the complete lattice pattern of a crystal.
7 crystal systems
14 crystal lattices
a, b, and c are the lattice constants

a, b, c, α, β, γ are lattice parameters
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The 7 Crystal Classes The 14 Bravais Lattices
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Complete description of crystal structure:

A) Symmetry of the lattice pattern
Bravais lattices – 14 possible lattice arrangements that consider the
symmetry within each unit cell.
lattice- can be defined as an indefinitely extending arrangement of points,
each of which is surrounded by an identical grouping of neighboring
points.
B) Location of the atoms on lattice sites symmetry of the basis

--defined as the atom or grouping of atoms located at each lattice site.
--- the total number of atomic arrangement increases to 32 point groups
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• There are three principle crystal structures for metals:

– (a) Body-centered cubic (BCC)
– (b) Face-centered cubic (FCC)
– (c) Hexagonal close-packed (HCP)
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Face-centered cubic (FCC)
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Hexagonal close-packed (HCP)
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CRYSTALLOGRAPHIC DIRECTIONS
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Point Coordinates
To specify the position of any point located within unit cell.
z
111 Point coordinates for unit cell
c center are
a/2, b/2, c/2 ½½½
000
y
a b
Point coordinates for unit cell
x • corner are 111
z 2c
•
Translation: integer multiple of
• • lattice constants → identical
b y position in another unit cell
Lattice constants: a, b, c
b
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Crystallographic Directions
Is defined as a line between two points, or a vector.
z Algorithm
1. Vector repositioned (if necessary) to pass
through origin.( parallelism maintained)
2. Read off projections in terms of
unit cell dimensions a, b, and c
y 3. Adjust to smallest integer values( multiplied
or divided)
4. Enclose in square brackets, no commas
x
[uvw]
ex: 1, 0, ½ => 2, 0, 1 => [ 201 ]
-1, 1, 1 => [ 111 ] where overbar represents a
negative index
families of directions <uvw>
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•For each of the three axes, there will exist both positive and negative coordinates.
• Thus negative indices are also possible, which are represented by a bar over the
appropriate index.
•For example, 1 1 1 the direction would have a component

in the - y direction. Also, changing the signs of all indices produces an antiparallel
direction; that is,1 1 1is directly opposite to 1 1 1 
Ex. The [100], [110], and [111]

directions are common ones;
they are drawn in the
unit cell shown in the Figure
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Example Exercise
Determine the indices for the direction shown in the accompanying figure.
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Example Exercise
Draw a 1 1 0 direction within a cubic unit cell.
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Example
Draw a 1 1 0 direction within a cubic unit cell.
SOLUTION First construct an appropriate unit cell and coordinate axes

system. In the accompanying figure the unit cell is cubic, and the origin of the
coordinate system, point O, is located at one of the cube corners.
For this direction, the projections along the x, y,

z axes are 1a, -1a, and 0a, respectively.
This direction is defined by a vector passing from the origin to

point P, which is located by first moving along the x axis a units,
and from this position, parallel to the y axis a units, as indicated
in the figure. There is no z component to the vector, since the z
projection is zero.
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Crystallographic directions
for HEXAGONAL CRYSTAL
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EXAMPLE:
Projections: a(a1 axis), a( a2 axis), and c(z axis) = 1, 1, and 1 respectively
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[111]
U= (1/3)(2-1) = -1/3
V= (1/3)(2-0)=2/3
t =-(-1/3+2/3) =-1/3
w= 1
[-12-13]
Multiplying the above indices by 3 reduces them to values for u, v,

t, and w of 1, 1, -2 and 3, respectively.
Hence the direction is,
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Please refer to this video:

https://www.youtube.com/watch?v=mhdMizHetRE
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Crystallographic Planes
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• Miller Indices: Reciprocals of the (three) axial intercepts for a
plane, cleared of fractions & common multiples. All parallel
planes have same Miller indices.
• Algorithm
1. Read off intercepts of plane with axes in
terms of a, b, c
2. Take reciprocals of intercepts
3. Reduce to smallest integer values
4. Enclose in parentheses, no
commas i.e., (hkl)
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Crystallographic Planes z
example a b c
1. Intercepts 1 1  c
2. Reciprocals 1/1 1/1 1/
1 1 0
3. Reduction 1 1 0 y
a b
4. Miller Indices (110)
x
z
example a b c
1. Intercepts 1/2   c
2. Reciprocals 1/½ 1/ 1/
2 0 0
3. Reduction 2 0 0
y
4. Miller Indices (100) a b
x
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z
example a b c c
1. Intercepts 1/2 1 3/4 •
2. Reciprocals 1/½ 1/1 1/¾
2 1 4/3 • y
•
3. Reduction 6 3 4 a b
4. Miller Indices (634) x
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CRYSTALLOGRAPHIC PLANES
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Crystallographic planes for hexagonal crystal
--using four index (hkil) scheme

--where i= -(h+k)
Intersections:
a1=a, a2=-a, z=c, a3=?
In terms of lattice parameters: 1,-1,1
and their reciprocals are equal. It
follows that h=1, k=-1, l=1.
i= -(1-1)=0
Therefore, the (hkil) indices are:
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HCP stacking of atoms using

(0001) plane
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Close-packed stacking sequence

for face-centered cubic
Heavy triangle outlines (111) plane

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Structure of Ceramics
--The arrangement of ions and atoms affect the thermal, electrical, dielectric, optical and magnetic
properties of ceramics.
--Exhibit a much wider variety of structures.
3-D arrangement of interstitial sites
✓The ratio of octahedral sites to atoms is 1:1
✓The ratio of tetrahedral sites to atoms is 2:1
Common Ceramic crystal structures:
1) AX type structure
a) rock salt structure– coordination number (the number of nearest neighbors) for cation and anions is 6.
b) CsCl structure – its cation and anion coordination is equal to 8.
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AX Crystal Structures
• Equal No. of cations and anions
• 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
+
So each Cs has 8 neighbor Cl
-
Adapted from Fig. 3.6,
Callister & Rethwisch 3e.
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Rock Salt Structure

rNa = 0.102 nm
rCl = 0.181 nm
rNa/r Cl = 0.564
 Since 0.414 < 0.564 < 0.732,

Octahedral sites preferred
+
So each Na has 6 neighbor Cl
-
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c) ZnS structure – it has two polymorphs (zinc blend and wurtzite) -- all ions are tetrahedrally
coordinated.
→they are polytypes of one another, and differ only in the stacking sequence of tetrahedrally filled
close-packed anion layers.
→Polytypism- refers to a special type of polymorphism in which the different crystalline forms of the
compound are related by different stacking sequence of a 2-D layer.
→transformation is reconstructive and requires atom diffusion.
→Wurtzite is based on the HCP close-packing of anions.
→another polytypic material is Silicon carbide (SiC), which has more than 74 different polytypes
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Zinc Blende (ZnS) Structure
Zn 2+
S 2-
rZn/rS = 0.074/0.184= 0.402
 Since 0.225< 0.402 < 0.414,

tetrahedral sites preferred

So each Zn
++ has 4 neighbor S--
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2) AX2-type structures –It has 3 polymorphs (Rutile, anatase, and

brookite) of mineral TiO2.
→Unit cell is tetragonal with cations fill one-half of the available

octahedral sites.
→The rutile has a large and highly anisotropic refractive index.
→Applications:
opacifying pigment for paints, paper and fabric
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3) AmBnXp structures – Same cations with differing valences are incorporated

in an anion sublattice.
3.1: perovskites
ABO3 is the chemical formula with structure considered as FCC-derivative.
Titanates and Zirconates are used in electroceramic applications.
Lead titanate-lead zirconate solid solutions have been used as speakers
and microphones, sonar transducers, ultrasonic cleaners, and actuators for high
precision positioning.
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ABX3 Crystal Structures

• Perovskite structure
Ex: complex oxide

BaTiO3

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3.2: Spinels
Their unit cell contains eight FCC oxygen subcells in a cubic array. It has 32 octahedral (1/2 occupied) interstices
and 64 tetrahedral interstices (1/8 occupied).
Highly refractory compound suitable for structural and optically transmitting applications.
---Soft magnetic ferrites used as inductors, transformer cores, and read/write heads for magnetic storage media.
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AmXpCrystal Structures
m and/or p ≠ 1, e.g AX2
• Calcium Fluorite (CaF2)
• Cations in cubic sites
• UO2, ThO2, ZrO2, CeO2
• Antifluorite structure –
positions of cations and
anions reversed

Fluorite structure
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FLUORITE STRUCTURE
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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.
- - - - - -
+ + +
- - - - - -
unstable stable stable
2. Maintenance of F-
Charge Neutrality :
Ca 2+
--Net charge in ceramic CaF 2 : cation + anions
should be zero.
F-
--Reflected in chemical
formula:
A m Xp
m, p values to achieve charge neutrality
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Coordination # andr Ionic Radii

cation
• Coordination # increases with
r
anion
To form a stable structure, how many anions can
surround around a cation?
r cation Coord ZnS
r anion # (zinc blende)
< 0.155 2 linear Callister & Rethwisch 3e.
0.155 - 0.225 3 triangular NaCl

(sodium
0.225 - 0.414 4 tetrahedral chloride)
0.414 - 0.732 6 octahedral CsCl

(cesium
chloride)
0.732 - 1.0 8 cubic Adapted from Fig. 3.6,
1.0 12 Hexagonal or cubic close packing

Adapted from Table 3.3, Callister & Rethwisch 3e.
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Tetrahedron maybe
inscribe in a cube
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Radius ratio= 0.414 for

coordination of six
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Radius ratio= 0.732

for coordination
number of 8.
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Lattice parameters and density

→involve determining the length of unit cell edges and interaxial
angles. Equals molecular weight
of oxide compound
Density
n' (  M C +  M A )
=
weight of ions within unit cell =
volume of unit cell VC N Av
Where n’= number of formula units within the unit cell
 M C = sum of atomic weights of all cations within unit cell
 M A = sum of atomic weights of all cations within unit cell
VC = unit cell volume

NAv = Avogadro’s number
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Atomic Packing Factor: BCC

• APF for a body-centered cubic structure = 0.68
3a
2a
Close-packed directions:
length = 4R = 3 a
atoms volume
4
R unit cell 2 p ( 3a/4) 3
Adapted from
Fig. 3.2(a), Callister 7e.
a 3 atom
APF =
volume
a3
unit cell
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Given: a and c and density of alumina find the APF.
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Structure of covalent ceramics

--harder, most refractory and toughest ceramics
--useful as heat sinks, packaging for semiconductor devices
The building block of silicon-based covalent ceramics is the Si tetrahedron in SiC and Si3N4.
Silicon Nitride exists in two polymorphs α and β. The structure of the β polymorph is represented by a fraction of the
nitrogen atoms are linked to two silicons and others to three silicons.
Silicon carbide also exists in in many polymorphs , the simplest of which is cubic SiC, which has the zinc blende
structure.
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Structure of silicates
▪ Silicates are abundant mineral in the earth’s crust and are quite complex.
▪ The basic building block is the SiO4 tetrahedron
▪ The tetrahedral unit has bridging and nonbridging oxygens.
▪ Bridging oxygens are those bonded to two Si atoms whereas nonbridging
oxygens are bonded to only one Si atom. NBOs are formed by the addition of
either alkali or alkali-eath metal oxides to silica.
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Salient points for NBOs:

1) The number of NBOs is proportional to the number of moles of alkali or alkali-earth
metal oxide added.
2) The addition of alkali or alkali-earth metal oxides to silica must increase the overall O/Si
ratio of the silicate.
3) Increasing the number of NBOs results in the progressive breakdown of the silicate
structure into smaller units.
Types of silicates according to the repeat units

a) Silica – For a ratio of 2 (SiO2), each oxygen is linked to two silicons and each silicon is
linked to four oxygens, resulting in a 3-D network.
***Quartz, tridymite, and cristobalite are polymorphs of silica.
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b) Sheet silicates ---When three out of four silicons are shared, a sheet
structure results.
example: Clays, talc and micas.
c) Chain silicates ---For O/Si ratios of 3.0, infinite chains or ring structures
result.
example: Asbestos—is the most notorious mineral. This results in the
stringy, fibrous structures that embed themselves in the human lung with
devastating effect.
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d) Island silicates ---When the O/Si ratio is 4, the structural units are the isolated
(SiO4)-4 tetrahedra which cannot join to each other but are connected by the
positive ions in the structure.
example: Garnets and olivines
e) Aluminosilicates ---Al3+ substitutes Si4+ in the network and the unbalanced

charge is compensated by cation in the structure.
example: anorthite, orthoclase, spodumen, and albite.
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For TiO2 unit cell
Ratio of the ions in

the formula unit of
TiO2
Cation balance: Number of cation in

the unit cell
n’ (1) = 2 ; n’ = 2
Number of anion in the unit cell
Anion balance: Therefore, based on calculations, the
number of formula units equals 2.
n’ (2) = 4 ; n’ = 2
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Problem Set 1 due on Oct. 3, 2022
Problem Set 2 due on OCT. 10, 2022

• Compare and contrast structures of UO2, TeO2 and Rutile.
• Search and Read for 5 Pauling’s Rules.
56

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26/09/2022

LORI-ANN I. CABALO September, 2022

• Materials drive our society

LECTURE NO. 1: THE GEOMETRY OF CRYSTALS CABALO, September 22| Page 2

“THE STRUCTURE OF MATERIALS CONCERNS THE QUANTITATIVE

LECTURE NO. 1: THE GEOMETRY OF CRYSTALS CABALO, September 22| Page 3

MATERIALS: INTEGRAL PART OF TECHNOLOGICAL DEVELOPMENT AND THE STUDY OF

1) CONSTRUCTION MATERIALS>HOUSING>ROOF MATERIALS: NIPA, GALVANIZED

LECTURE NO. 1: THE GEOMETRY OF CRYSTALS CABALO, September 22| Page 4

LECTURE NO. 1: THE GEOMETRY OF CRYSTALS CABALO, September 22| Page 5

LECTURE NO. 1: THE GEOMETRY OF CRYSTALS CABALO, September 22| Page 6

Materials and Packing

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Ceramics---can be defined as solid compounds that are formed by

NMESs---Nonmetallic Elemental Solids

Examples of ceramic materials:

➢ Earliest known ceramics are silicate-based materials made of

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Crystal system: is described in terms of the unit cell geometry.

• Crystal system is described only in terms of the unit cell geometry.

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TYPES OF SOLID MOLECULAR IONIC COVALENT METALLIC

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a, b, and c are the lattice constants

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The 7 Crystal Classes The 14 Bravais Lattices

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Complete description of crystal structure:

B) Location of the atoms on lattice sites symmetry of the basis

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• There are three principle crystal structures for metals:

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Face-centered cubic (FCC)

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Hexagonal close-packed (HCP)

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•For example, 1 1 1 the direction would have a component

Ex. The [100], [110], and [111]

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