Thermal ellipsoid

A thermal ellipsoid model of the coordination environment of the chlorine atom in the crystal structure of chloryl hexafluoroantimonate, [ClO2][SbF6], showing F-Cl interactions.

Thermal ellipsoids, more formally termed atomic displacement parameters, are ellipsoids used in crystallography 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.

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 U_1, U_2, and U_3, and the corresponding thermal ellipsoid is based on these axes. 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. The particular probability is usually 50%.[1]

See also

References

  1. ↑ Massa, Werner (2004). Crystal Structure Determination (2nd ed.). Springer-Verlag. pp. 35–37. ISBN 978-3540206446.