Structure refinement and structure modelling: a chemical probe for complex mineral groups

Roberta Oberti (CNR-IGG Pavia, Italy) Structure refinement and structure modelling: a chemical probe for complex mineral groups Solid solution of many chemical species in a number of structural sites is a common feature of many mineral groups. In these cases, site preference and partitioning is a function of both the bulk composition and the intensive parameters of the system (P, T, fH2O...). In complex mineral groups, reliable models can be obtained only by comparative analysis of crystal-chemical databases built up with a multi-technique approach including structure refinement. On this basis, statistical analysis allows modelling of the crystal-chemical formula as a function of combination of subtle changes in the geometric and electronic descriptors obtained by structure refinement.