Relations between the zinc-blende and the NaCl structure type.

ABSTRACT

A new model for the transformation from the zinc-blende to the NaCl type is developed on the basis of the deformation of a 4-connected heterogeneous sphere packing in space group P3(2). The geometrical features of this transition are discussed by investigating the analogous deformations of a 4-connected homogeneous sphere packing in the supergroup P3(2)21 of P3(2). In this space group, the atomic arrangement corresponds to a diamond configuration. During the phase transition, it is deformed under preservation of all sphere contacts until a cubic primitive lattice is reached, the analogue of the NaCl arrangement formed by like atoms. The intermediate structure that occurs between the zinc-blende and the NaCl type is compared with the cinnabar type.