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Crystal Structures

Materials
Crystalline materials... atoms pack in periodic, 3D arrays typical of: -metals -many ceramics -some polymers

crystalline SiO2

Noncrystalline materials... atoms have no periodic packing occurs for: -complex structures -rapid cooling "Amorphous" = Noncrystalline
noncrystalline SiO2

SiO2 (amorphous)

Si (crystalline)

Scanning Tunneling Microscope Image of Iron in the (110) plane

Crystal structures
Crystalline material: A material in which the atoms are situated in a repeating or periodic array over large atomic distances (i.e., long order exists). Upon solidification, atoms will position themselves in a repetitive 3D pattern, in which each atom is bonded to its nearest-neighbor atoms. Atomic hard sphere model is used to describe atoms. Lattice: A 3D array of points coinciding with atom positions (or sphere centers).

Atomic arrangements in crystalline solids can be described with


respect to a network of lines in three dimensions. The intersections of the lines are called lattice sites (or lattice points). Each lattice site has the same environment in the same direction. A particular arrangement of atoms in a crystal structure can be described by specifying the atom positions in a repeating unit cell. A unit cell is shown below.

Space Lattice

Lattice Point- Point that contains an atom or


molecule Unit Cell- Region defined by a,b,c which when translated by integral multiple of these vectors reproduces a similar region of the crystal Basis Vector-A set of linearly independent vectors (a,b,c) which can be used to define a unit cell

UNIT CELL A unit cell is the smallest component of the crystal that reproduces the whole crystal when stacked together with purely translational repetition Primitive (P) unit cells contain only a single lattice point. Internal (I) unit cell contains an atom in the body center. Face (F) unit cell contains atoms in the all faces of the planes composing the unit cell. Centered (C) unit cell contains atoms centered on the sides of the unit cell

Primitive Unit Cell- The smallest unit cell,


in volume, that can be defined for a given lattice Primitive Basis Vectors- A set of linearly independently vectors in that can be used to define a primitive unit cell

What defines a crystal?

Crystals

crystal

primary building block: lattice: the unit cell set of points with identical environment

Crystals
Which is the unit cell?

primitive cell: smallest possible volume 1 lattice point

Unit Cells

E
F
A two-dimensional lattice showing translation of a unit cell by r = 3a + 2b.

Unit Cells
Basis Vectors Unit Cell Primitive Unit Cell
= = = =

2a,2b ODEF ODEF

Primitive Basis Vectors

a,b

Lattice Vector
R=ha+kb+lc h,k,l are integers

A displacement of any lattice point by R will give a new position in the lattice that has the same positional appearance as the original position

Single species
A F G B C D

a b
A - G : Primitive unit cells All have same area All smallest unit cell All have 1 atom/cell a : Not a unit cell b :Unit cell not Primitive

Counting Lattice Points/Atoms in 2D Lattices Unit cell is Primitive (1 lattice point) but contains TWO atoms in the Motif Atoms at the corner of the 2D unit cell contribute only 1/4 to unit cell count Atoms at the edge of the 2D unit cell contribute only 1/2 to unit cell count Atoms within the 2D unit cell contribute 1 (i.e. uniquely) to that unit cell

Multi Species

Non Primitive 2 Red, 2green

Primitive 1 Red, 1 Green

3 D, Bravis Lattices
Each unit cell is such that the entire lattice can be
formed by displacing the unit cell by R with no gaps in the structure (close packed)
ie sctructures with 3, 4 and 6 fold symmetry can be close packed. 5-fold (ie pentangles) cannot

In 3 dimensions there are only 14 ways of


arranging points symmetrically in space that can give no gaps These arrangements are the
BRAVIS LATTICES

These can be further subdivided into 7 crystal


structures

14 Bravais Lattices

14 Bravais Lattices

Cubic Lattices

BCC and FCC are not primitive. bcc has 4 atoms/cell, fcc has 8 atoms/cell fcc has closest packing, then bcc then sc (for cubic) (fcc and bcc more common than sc). Primitive have 1 atom/cell, Both are Rhombohedral (Trigonal) (McKelvey p10)

Crystal Structures
Types of crystal structures
Face centered cubic (FCC) Body centered cubic (BCC) Hexagonal close packed (HCP)

Close Packed Structures


Different Packing of HCP and FCC

Crystallographic Directions and Planes


cubic systems

Counting Atoms in 3D Cells Atoms in different positions are shared by differing numbers of unit cells Vertex atom shared by 8 cells => 1/8 atom per cell Edge atom shared by 4 cells => 1/4 atom per cell Face atom shared by 2 cells => 1/2 atom per cell Body unique to 1 cell => 1 atom per cell

Body Centered Cubic


Atoms are arranged at the corners of the
cube with another atom at the cube center.

Face Centered Cubic (FCC)


Atoms are arranged at the corners and
center of each cube face of the cell.
Atoms are assumed to touch along face diagonals

Triclinic Monoclinic

Triclinic (Primitive) a b c, 90o

Monoclinic (P) a b c, = = 90o, 90o

Monoclinic (BaseC) a b c, = = 90o, 90o

Primitive unit cells

Characteristics of Selected Elements at 20C


Element Aluminum Argon Barium Beryllium Boron Bromine Cadmium Calcium Carbon Cesium Chlorine Chromium Cobalt Copper Flourine Gallium Germanium Gold Helium Hydrogen
Symbol Al Ar Ba Be B Br Cd Ca C Cs Cl Cr Co Cu F Ga Ge Au He H

Density Atomic radius (g/cm 3 ) (nm) 0.143 2.71 ----------0.217 3.5 0.114 1.85 -----2.34 ----------0.149 8.65 0.197 1.55 0.071 2.25 0.265 1.87 ----------0.125 7.19 0.125 8.9 0.128 8.94 ----------0.122 5.90 0.122 5.32 0.144 19.32 ---------------------

Some Materials have Different Crystal Structures at Different Temperatures


Many elements and compounds exist in more than one
crystalline form under different conditions of temperature and pressure. This phenomenon is called plymorphism or allotropy. Some examples are given below.

Manganese

-Mn TN=95K bcc (58 atoms)

-Mn b-Mn TN=511K sc (20 atoms) fcc

1000K
Lecture 1

1370K 1410K

Graphite:

3.4

1.4

Graphite 3 out of the 4 electrons provide the bonding in in the hexagonal array The 4th electron is free to conduct

Diamond:

diamond
graphite

NaCl (B1)

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