From: The structural and optical constants of Ag2S semiconductor nanostructure in the Far-Infrared
Basic structural details | ||||||
Structure | Space group | |||||
Monoclinic | P 21/c | |||||
Lattice parameters (in Å) and angle (in °) | ||||||
a | b | c | α | β | γ | Vol. (Å3) |
4.2278 | 6.9289 | 9.5323 | 90 | 125.58 | 90 | 227.11 |
Atomic coordinates parameters | ||||||
Atom | x/a | y/b | z/c | SOF | ||
Ag1 | 0.07245 | 0.01478 | 0.30895 | 1 | ||
Ag2 | 0.72498 | 0.32529 | 0.43819 | 1 | ||
S1 | 0.49293 | 0.23577 | 0.13261 | 1 | ||
Anisotropic displacement parameters, in Å2 | ||||||
Atom | U 11 | U 22 | U 33 | U 12 | U 13 | U 23 |
Ag1 | 0.03732 | 0.04222 | 0.05706 | 0.01489 | 0.03081 | 0.01655 |
Ag2 | 0.05167 | 0.05616 | 0.03745 | -0.01454 | 0.04492 | -0.00585 |
S1 | 0.01985 | 0.01236 | 0.00734 | 0.01186 | 0.02756 | -0.00555 |
Other parameters | ||||||
R p | R wp | R exp | R b | R f | χ 2 | c/a |
18.8 | 22.7 | 20.14 | 7.94 | 6.72 | 1.27 | 2.2547 |
Goodness of fit | ||||||
D-W statistics (d) | QD = expected (d) | S (goodness of fit) = Rwp/Rexp | ||||
1.6094 | 1.8251 | 1.13 |