Table 1 Experimental lattice parameters and atomic coordinates of Sb2S3 at selected pressures.
Phase | Lattice parameters (Å) | Atom | Position | x | y | z | B0 (GPa) | B0′ |
|---|---|---|---|---|---|---|---|---|
P nma | a = 11.303 | S1 | 4c | 0.2152 | 0.25 | 0.8039 | 41.4 | 7.8 |
0.7 (GPa) | b = 3.814 | S2 | 4c | 0.3722 | 0.25 | 0.0607 | 37.6 | 3.8a |
c = 11.196 | S3 | 4c | 0.0514 | 0.25 | 0.1405 | 26.9 | 7.9b | |
α = β = γ = 90° | Sb1 | 4c | 0.3498 | 0.25 | 0.4633 | 27.2 | 6.0c | |
Sb2 | 4c | 0.0294 | 0.25 | 0.6703 | ||||
R -3m | a = 4.507 | S1 | 6c | |||||
12.6 (GPa) | b = 4.507 | S2 | 6c | |||||
c = 30.776 | Sb1 | 3a | ||||||
γ = 120° | ||||||||
C2/m | a = 14.968 | S1 | 4i | |||||
16.9 (GPa) | b = 3.985 | S2 | 4i | |||||
c = 17.723 | S3 | 4i | ||||||
β = 149.729° | Sb1 | 4i | ||||||
Sb2 | 4i | |||||||
C2/c | a = 10.194 | S1 | 8 f | |||||
21.3 (GPa) | b = 6.817 | S2 | 8 f | |||||
c = 10.543 | Sb1 | 4e | ||||||
β = 136.985° | ||||||||
Im-3m | a = 3.362 | Sb/S | 2a | 0 | 0 | 0 | 74.6 | 2.5 |
47.2 (GPa) | α = β = γ = 90° |
