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Table 1 Structural details and refined parameters obtained by Rietveld refinement

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