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Unformatted text preview: mistry 754 - Solid State Chemistry 1 Perovskites and Band Structure Octahedral Molecular Orbital Diagram *(t2g) and *(eg) Bands *(e Orbital Overlap and Bandwidth (ReO3 vs. MnO32-) Structural Distortions (Octahedral Tilting) Exchange Splitting (Spin Pairing Energy) The d-electron count (SrTiO3 to SrFeO3) dInstabilities and the d4 electron count SrFeO3 LaMnO3 CaFeO3 Chemistry 754 - Solid State Chemistry Perovskite Crystal Structure
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Chemistry 754 - Solid State Chemistry 2 Generic Octahedral MO Diagram
t1u ( + ) a1g ( ) (n+1)p (n+1)s nd eg (dx2-y2, dz2) (n+1)d t2g (dxy, dxz, dyz) t1g & t2u Oxygen
) eg ( ) t2g ( O 2p (6) - t2g, t1u O 2p NB (6)-t1g, t2u t2g () O 2p (6) a1g, t1u, eg Transition Metal eg () t1u ( + ) a1g () Chemistry 754 - Solid State Chemistry Simplified Band Structure
(n+1)p  Bands of interest (n+1)s nd eg (dx2-y2, dz2) (n+1)d t2g (dxy, dxz, dyz) M-O  M-O  Oxygen O 2p (12) O 2p NB Transition Metal M-O M-O O 2p (6) a1g, t1u, eg Chemistry 754 - Solid State Chemistry 3 Orbital Overlap * and * Bands
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This note was uploaded on 06/11/2011 for the course CHEM 101 taught by Professor Stegemiller during the Spring '07 term at Ohio State.
- Spring '07