3d orbital orientation in various Crystal Fields

In the crystal field model, the central metal ion is treated as positive while the ligands are negative point charges (represented by white spheres in the figures below). The orientation of each of the five d orbitals in octahedral, tetrahedral and square planar fields can be superimposed and related to edges or faces of a cube.

dx2-y2    dz2
The electron density (i.e., the lobes of the orbitals) lies directly in line with the point charges on the axes.
dxy    dxz    dyz
The electron density lies in between the point charges.
Unlike the octahredral case, none of the orbital lobes point directly at the incoming groups.

dxy    dxz    dyz
The electron density (i.e., the lobes of the orbitals) lies nearest to the point charges.
dx2-y2    dz2
The electron density lies further away from the point charges.
dx2-y2
The electron density (i.e., the lobes of the orbitals) lies directly in line with the point charges on the axes. This is essentially identical to the octahedral case.
dxy
The electron density lies in between the point charges. Once again, this is essentially the same as for the octahedral case and the splitting between the top two orbitals remains the same.
dz2
The absence again of any point charges in the z-direction means that this orbital is now the most energetically favoured orbital (lies lowest in energy) compared to the octahedral case.
dxz   dyz
since these both have z components and there are no point charges in the z-direction, these orbitals are lower in energy than in the octahedral case.


Orbital data calculated with Jmol using routines by Bob Hanson
http://www.stolaf.edu/academics/chemapps/jmol/

Copyright © 2006-2015 by Robert John Lancashire, all rights reserved.

Created and maintained by Prof. Robert J. Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.
Created June 2006. Links checked and/or last modified 14th March, 2015.
URL http://wwwchem.uwimona.edu.jm/courses/CFT_Orbs.html