Silicon Boron Nitrides: Hypothetical Polymorphs of Si 3 B 3 N 7

This is the authors' abstract. We don't add key points for this paper.

A simple construction principle is provided for the generation of Si-B-N structures. With this protocol, for example, starting from α-Si3N4 (1) a nitrogen atom is removed (→2), three silicon atoms are replaced by boron (→3), and the structure is relaxed to give 4 (Si: large empty circles, N: small empty circles, B: small filled circles). For Si3B3N7 over 100 structures were derived in this way, whose geometries and energies were determined by density functional calculations. Two likely candidates for crystalline Si3B3N7 were found.