The Anharmonic Temperature Factor in Crystallographic Structure Analysis

Abstract

The most widely used formalisms to describe anharmonicity and disorder in crystallographic structure refinements are presented and their properties are reviewed. Their limitations are discussed and their range of applications is indicated. A comparative study on the lattice anharmonicity in Zns using different models is presented. The importance of measuring Bragg intensity data sufficiently far in reciprocal space is stressed. Some indications concerning the interpretation of the results are given and the decorrelation of electronic and atomic deformations is briefly discussed.