Ligands

class Ligands(self, ion,ligandPos, latticeParams=None, ionPos=[0,0,0])

Stores the ligand positions and charges around a central ion and calculates a point charge model in the J basis.

Parameters

• ion: string defining the central ion (e.g., 'Nd3+')
• ligandPos: positions of surrounding ligands in crystallographic unit cell basis.
• latticeParams: list of lattice parameters of the unit cell [a,b,c,alpha,beta,gamma].
  if None, it sets a=b=c=1 and alpha=beta=gamma=90.
• ionPos: location of the central ion within the unit cell

Attributes

• latt: a lattice class storing the unit cell information for easy conversion to Cartesian coordinates
• bonds: an array of ligand locations relative to the central ion
• bondlen: lengths of the ligand bonds
• ion: string naming the central ion

Functions

Function	Description
rotateLigands	rotate ligands to align along a new Z axis
rotateLigandsZ	rotate ligands about the Z axis
exportCif	export a .cif file with the ligands (convenient for visualizing the local coordinate frame)
PointChargeModel	create a point charge CEF model based on the ligand environment
FitCharges	fit effective point charges to data. (To fit charge locations, one must use the CFLevels fit functions.)