Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21

Acta Crystallogr A Found Adv. 2021 May 1;77(Pt 3):208-216. doi: 10.1107/S2053273320015971. Epub 2021 Mar 23.

Abstract

Binary III-V nitrides such as AlN, GaN and InN in the wurtzite-type structure have long been considered as potent semiconducting materials because of their optoelectronic properties, amongst others. With rising concerns over the utilization of scarce elements, a replacement of the trivalent cations by others in ternary and multinary nitrides has led to the development of different variants of nitrides and oxide nitrides crystallizing in lower-symmetry variants of wurtzite. This work presents the symmetry relationships between these structural types specific to nitrides and oxide nitrides and updates some prior work on this matter. The non-existence of compounds crystallizing in Pmc21, formally the highest subgroup of the wurtzite type fulfilling Pauling's rules for 1:1:2 stoichiometries, has been puzzling scientists for a while; a rationalization is given, from a crystallographic basis, of why this space group is unlikely to be adopted.

Keywords: group–subgroup relationships; nitride materials; wurtzite type.