Thermal ellipsoid

In crystallography, thermal ellipsoids, more formally termed atomic displacement parameters or anisotropic displacement parameters, are ellipsoids used to indicate the magnitudes and directions of the thermal vibration of atoms in crystal structures.

Since the vibrations are usually anisotropic (different magnitudes in different directions in space), an ellipsoid is a convenient way of visualising the vibration and therefore the symmetry and time averaged position of an atom in a crystal.

[4] Thermal ellipsoids can be defined by a tensor, a mathematical object which allows the definition of magnitude and orientation of vibration with respect to three mutually perpendicular axes.

The three principal axes of the thermal vibration of an atom are denoted

The size of the ellipsoid is scaled so that it occupies the space in which there is a particular probability of finding the electron density of the atom.

A thermal ellipsoid model of one stable conformation of the organic molecule, diphenyl ether , formulae C 12 H 10 O or (C 6 H 5 ) 2 O , abbreviated Ph 2 O . Carbons (C) are shown in black, hydrogens (H) in grey-white, and the oxygen (O) in red. The thermal ellipsoids are set at a 50% probability level, and the positions of atoms and the anisotropies of position reflected in the ellipsoids derive from a crystal structure of the molecule. [ 1 ]
A thermal ellipsoid model [ 2 ] of the coordination environment of the chlorine atom in ClO +
2 (the chloryl cation ), in crystalline chloryl hexafluoroantimonate , formula [ClO 2 ][SbF 6 ] . The chlorine atom (Cl) is in the +5 oxidation state, and is at the center in bright green; the two oxygens (O) are in red, and four fluoride anions from a hexafluoroantimonate ( SbF − 6 ) anion that coordinate to the electropositive chlorine atom are shown in yellowish-green at the periphery, at right (with light lines indicating the coordinating F-Cl interactions. This reactive compound is prepared by treatment of FClO 2 with the perfluoro- Lewis acid , SbF 5 . [ 3 ]