Exercises for KJM5120 and KJM9120 Your name:

Chapter 1
Bonding, Structure, and Defects

Note: These exercises are part of the web-based teaching of this course. It is suggested
and recommended that you fill them in and submit them electronically back to the
lecturer via Fronter. They will be returned to you with comments for your benefit.

Note: Submitting the exercises is not mandatory and is not part of the evaluation of
you during the course. The exam at the end is the only evaluation of you in this
course.

Note: These exercises are meant as checkpoints that you understand the essential
points of the text and have acquired necessary minimum skills to move on. They are
sometimes trivial and generally simpler and more fundamental than the Problems at
the end of each chapter (which are meant for further learning, practise and food for
thought – use Problems for your own practice or organise student Problem solving
classes).

Bonding in solids

Assuming an ionic model for compounds, assign formal oxidation numbers for the
following compounds. Some of them are more or less ionic and some are in reality far
from ionic. Give for each one the type of bonding that you would think it is actually
closest to (ionic, covalent, metallic).

NaCl Na +1 Cl -1 Bonding: Ionic (example)

BaO Ba O Bonding:

Y2O3 Y O Bonding:

ZrO2 Zr O Bonding:

CaTiO3Ca Ti O Bonding:

Si3N4 Si N Bonding:

GaAs Ga As Bonding:

LaNi5 La Ni Bonding:

NaOH Na O H Bonding:

NaH Na H Bonding:

NaAlH4 Na Al H Bonding:

Si Si

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Electron energy bands

What is the name of the highest occupied electron energy band of a solid?

What is the name of the lowest unoccupied electron energy band of a solid?

What is the name of the energy difference between the lowest edge of the former and
the highest energy edge of the latter?

What do we call materials where this energy difference is negligible or less than zero
(bands overlapping) or the highest occupied band is not fully but only partly
occupied?

Crystal structures

What does hcp mean and how is the structure formed:

What does fcc mean and how is the structure formed:

How many voids are there in hcp and fcc structures per close-packed sphere?

How does the size of ions vary with charge?

Point defects

Write the Kröger-Vink symbol for an oxygen (O2-) vacancy: vO (example).
(If you are unfamiliar with MS Equation editor, use the example symbol, copy it onto
new locations, and edit it by doubleclicking it.)

Write the Kröger-Vink symbol for an oxygen (O2-) interstitial:

Write the Kröger-Vink symbol for a zirconiun (Zr4+) vacancy:

Write the Kröger-Vink symbol for a zirconium (Zr4+) interstitial:

Write the Kröger-Vink symbol for an yttrium ion (Y3+) substituting a zirconium ion
(Zr4+):

Write the Kröger-Vink symbol for a defect electron in the conduction band:

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Write the Kröger-Vink symbol for an electron hole in the valence band:

Write the electroneutrality condition for all defects above, as in Y-substituted ZrO2:

(Hint: If you use Equation editor, the square parentheses there may look awkward.
Write “[]” in ordinary text and copy it into the Equation….that looks better, normally.)

Stoichiometry and nonstoichiometry

What defects would form by Schottky disorder in ZrO2?:

What defects would form by anion-Frenkel disorder in ZrO2?

What two types of defects are present to make an oxide oxygen deficient, as in ZrO2-x?

From the Problems

Problem 22 in Ch1 goes like this: “Write in Kröger-Vink notation the most probable
species and defects in a material of your choice – preferably a compound you are
working with or are going to work with. Include both positive and negative defects.
Then set up the electroneutrality condition including all defects. Finally, make a guess
of the most important positive and the most important negative defect, assuming that
the concentrations of the remaining are negligible, and set up the simplified limiting
electroneutrality condition.” Please do Problem 22 from Ch. 1 and report the results
here:

Other Problems: You may also use this submission to discuss or get checked answers
to other Problems: