Table 1 Comparison between the theoretically predicted and the experimental values of B50C2 lattice parameters and electrical properties. The structure in the first column was proven to be dynamically unstable.
From: First-Principles Predictions and Synthesis of B50C2 by Chemical Vapor Deposition
Lattice Parameters | B50C2 (Theory-present work; structure from ref. 11) Conductor | B50C2 (Theory- present work) Insulator | B50C2 (Experiment – present work) Insulator ρ ~MΩ-cm | B50C1.9 α-tetragonal (ref. 2) |
|---|---|---|---|---|
a | 8.652 Å | 8.724 Å | 8.787 Å | 8.753 Å |
b | 8.776 Å | 8.784 Å | 8.739 Å | 8.753 Å |
c | 5.076 Å | 5.013 Å | 5.007 Å | 5.093 Å |
α | 90° | 89.77° | 89.83° | 90° |
β | 90° | 89.70° | 89.81° | 90° |
γ | 90° | 89.68° | 89.64° | 90° |
