y Structure
Atomic orbitals
s u100 ~ exp(-zr/ao)
p u210 ~ exp(-zr/2ao)·cosθ
d u32±1 ~ exp(-zr/3ao)·sinθcosθ (l=2, m=-2, -1, 0, 1, 2 Æ 5 d orbitals)
s orbital y p orbital y
[px, py, pz] +
- + ex) Ni Æ 3d84s2
x x Æ FCC
-
Ni y Ni
d orbital d orbital z
[dxy, dyz, dzx] y [dz^2, dx^2-y^2]
+
- + Ni
- - x
x x
+ - + Ni Ni
Slide 3
Periodic Table for structure information
He He
Li Be B C N O F Ne
Na Mg Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Fr Ra Ac
Slide 4
Characteristics of Cubic Lattices
Slide 5
Crystal Structure
Slide 6
Crystal Structure
Simple cubic
NaCl
(different surroundings)
Different atoms !!!
FCC
4Na+: 000, ½ ½ 0, ½ 0 ½, and 0 ½ ½.
-
4 Cl : ½ ½ ½, 0 0 ½, 0 ½ 0, and ½ 0 0.
4 Na+: 000 + face-centered translations.
4 Cl-: ½ ½ ½ + face-centered translations.
Only consider the same surroundings to determine a lattice Slide 8
Crystal Structure
Slide 9
Crystal Structure
Substitutional: Mo in Cr
Mo
Cr
interstitial: C in α-Fe
Fe
Slide 11
Octahedral and Tetrahedral Sites
Slide 12
Octahedral and Tetrahedral Sites in
Close Packed Structure
Shared with 4
Slide 14
Tetrahedral sites in FCC
Slide 16
Tetrahedral sites in HCP
Interior position
Shared position
Slide 18
All Octahedral Sites Occupied
CCP Na+ with Cl- in all Octahedral sites HCP As with Ni in all Octahedral sites
Lattice: fcc Lattice: Hexagonal - P
Motif: Na at (0,0,0); Cl at (1/2,0,0) Motif: 2Ni at (0,0,0) & (0,0,1/2) 2As at
4NaCl in unit cell (2/3,1/3,1/4) & (1/3,2/3,3/4)
2NiAs in unit cell
Slide 19
All Tetrahedral Sites Occupied
Not known
Slide 20
Half Tetrahedral Sites Occupied
Slide 21
Cubic Site Occupied
CsCl (SC)
Slide 22