Abstract
The recent discovery of the diamondlike C${}_{3}$B and C${}_{5}$B compounds has raised hopes of revealing interesting properties and also elicits questions about the stability of such compounds. Using our implementation of the evolutionary global space-group optimization method, we have found ordered structural models for C${}_{3}$B (layered hexagonal) and C${}_{5}$B (diamondlike) with lower energies than previously obtained and revealing unusual layer-stacking sequences. The compounds are less stable than a mixture of freestanding lowest-energy phases of B, C, and C${}_{4}$B, thus C${}_{3}$B and C${}_{5}$B are not ground-state structures. Nevertheless, disordered diamondlike C${}_{3}$B and C${}_{5}$B can be formed exothermically at high temperature in the reaction [graphitelike C${}_{3}$B] $+$ 2C \ensuremath{\rightarrow} [diamondlike C${}_{5}$B] and [graphitelike C${}_{3}$B] \ensuremath{\rightarrow} [diamondlike C${}_{3}$B]. Thus, the disorder on the C and B sites of diamondlike C${}_{3}$B and C${}_{5}$B is responsible for the observed phases.
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