Table 1 Optimized structural parameters for two high-pressure structures of BP
From: Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide
Space group | Pressure (GPa) | Lattice parameters (Å or degree) | Atomic coordinates (fractional) |
|---|---|---|---|
C2/m | 120 | a = 4.275, b = 3.681, c = 8.357 | B1(4i)(1.48905, 0.00000, 0.89375) |
B2(4i)(1.05110, 0.00000, 0.65390) | |||
α = γ = 90, β = 122.627 | P1(4i)(0.99081, 0.00000, 0.13299) | ||
P2(4i)(0.56959, 0.00000, 0.39201) | |||
P42/mnm | 210 | a = 3.631, c = 3.640 | B (4g)(0.30702, 0.69298, 0.00000) |
P (4f) (0.70572, 0.29428, 0.50000) |
