Table 1: Lattice parameters, unit cell volume, atomic coordinates, and local occupation, obtained by Rietveld refinement data for β-Ag2MoO4 microcrystals synthesized by the (a) CP, (b) HSIIFC, (c) SC, and (d) CH synthesis methods.
a) b-Ag2MoO4-CP method
|
Átomos
|
Wyckoff
|
Site
|
x
|
y
|
z
|
Uiso
|
Ag
|
16d
|
.-3m
|
0.625
|
0.625
|
0.625
|
0.062616
|
Mo
|
8a
|
-43m
|
0.0
|
0.0
|
0.0
|
0.047788
|
O
|
32e
|
.3m
|
0.350236
|
0.350236
|
0.350236
|
0.050264
|
a = 9.257781 Å; b = 9.257781 Å; c= 9.257781 Å; a = 90º; b = 90º; g = 90º; Unit Cell Volume: 793.4521Å3; r = 6.29g/cm³; m = 161.41cm²/g; Rp = 9.6575%; Rwp = 12,5381%; Rexp = 7,3833%; c² = 2.883804; GoF = 1.698176
b) b-Ag2MoO4-SC method
|
Átomos
|
Wyckoff
|
Site
|
x
|
y
|
z
|
Uiso
|
Ag
|
16d
|
.-3m
|
0.625
|
0.625
|
0.625
|
0.104475
|
Mo
|
8a
|
-43m
|
0.0
|
0.0
|
0.0
|
0.092989
|
O
|
32e
|
.3m
|
0.353186
|
0.353186
|
0.353186
|
0.101848
|
a = 9.260089 Å; b = 9.260089 Å; c = 9.260089 Å; a = 90º; b = 90º; g = 90º; Unit Cell Volume: 794.046 Å3; r = 6.28 g/cm³; m = 162.20 cm²/g; Rp = 10.1345%; Rwp = 13.65%; Rexp = 10.8119%; c² = 1.59389615; GoF = 1.262496
c) b-Ag2MoO4-FCHSII method
|
Átomos
|
Wyckoff
|
Site
|
x
|
y
|
z
|
Uiso
|
Ag
|
16d
|
.-3m
|
0.625
|
0.625
|
0.625
|
0.056612
|
Mo
|
8a
|
-43m
|
0.0
|
0.0
|
0.0
|
0.045665
|
O
|
32e
|
.3m
|
0.357521
|
0.357521
|
0.357521
|
0.056612
|
a = 9.235101 Å; b = 9.235101 Å; c = 9.235101 Å; a = 90º; b = 90º; g = 90º; Unit Cell Volume: 787.635 Å3; r = 6.34 g/cm³; m = 157.72 cm²/g; Rp = 8.5633 %; Rwp = 11.0357 %; Rexp = 9,5585%; c² = 1.332962; GoF = 1.154544
d) b-Ag2MoO4-CH method
|
Átomos
|
Wyckoff
|
Site
|
x
|
y
|
z
|
Uiso
|
Ag
|
16d
|
.-3m
|
0.625
|
0.625
|
0.625
|
0.056612
|
Mo
|
8a
|
-43m
|
0.0
|
0.0
|
0.0
|
0.055207
|
O
|
32e
|
.3m
|
0.357521
|
0.357521
|
0.357521
|
0.02658
|
a = 9.317389 Å; b = 9.317389 Å; c = 9.317389 Å; a = 90º; b = 90º; g = 90º; Unit Cell Volume: 808.877 Å3; r = 6.28 g/cm³; m = 161.31 cm²/g; Rp = 14.3049%; Rwp = 19.0334%; Rexp = 10.2384%; c² = 3.455937; GoF = 1.859015
Table 2: Relative positions of the four experimental active-modes Raman for the β-Ag2MoO4 crystals were obtained by the CP, HSIIFC, SC, and CH synthesis methods.
|
Types of Synthesis Methods
|
Active- Raman Modes
|
Active- Raman Modes
|
Raman active vibrational modes
|
b-Ag2MoO4-
CP method
|
b-Ag2MoO4-
SC method
|
b-Ag2MoO4-
FCHSII method
|
b-Ag2MoO4-
CH method
|
Literature
Ref. [25]
b-Ag2MoO4-crystals
|
Literature
Ref. [28]
b-Ag2MoO4- crystals
|
Eg
|
283 cm-1
|
278 cm-1
|
278 cm-1
|
283 cm-1
|
277 cm-1
|
278.5 cm-1
|
T2g
|
358 cm-1
|
354 cm-1
|
354 cm-1
|
358 cm-1
|
353 cm-1
|
354.5 cm-1
|
T2g
|
766 cm-1
|
762 cm-1
|
761 cm-1
|
766 cm-1
|
761 cm-1
|
761.5 cm-1
|
A1g
|
878 cm-1
|
873 cm-1
|
873 cm-1
|
878 cm-1
|
872 cm-1
|
873.5 cm-1
|
References: [25]; [28]
Table 3: T1u mode vibration frequencies are relative positions for β-Ag2MoO4 crystals obtained by CP, HSIIFC, SC, and CH synthesis methods.
|
Types of Synthesis Methods
|
Infrared active vibrational modes
|
b-Ag2MoO4-
CP method
|
b-Ag2MoO4-
SC method
|
b-Ag2MoO4-
FCHSII method
|
b-Ag2MoO4-
CH method
|
T1u
|
832/868 cm-1
|
824/865 cm-1
|
832/868 cm-1
|
824/865/cm-1
|
Tables 4(a-c): Average lattice parameters, angles, Laue Group (m m), Miller indices (h, k, l) to the notation of lattice planes and distances used in the computational modeling with different crystallographic planes of β-Ag2MoO4 microcrystals synthesized by the (a,b) CP, and (c) CH synthesis methods.
a) b-Ag2MoO4-CP method
|
Lattice parameter
a = b = c =9.257781 (Å) and number of faces of cube-like b-Ag2MoO4 crystal
|
Miller index (hkl)
|
Distance
|
Lattice parameter
a = b = c =9.257781 (Å) and number of faces of cuboctahedron-like b-Ag2MoO4 crystal
|
Miller index (hkl)
|
Distance
|
1º
|
1
|
0
|
0
|
0.5
|
1º
|
1
|
0
|
0
|
0.5
|
2º
|
0
|
1
|
0
|
0.5
|
2º
|
0
|
1
|
0
|
0.5
|
3º
|
0
|
-1
|
0
|
0.5
|
3º
|
0
|
-1
|
0
|
0.5
|
4º
|
-1
|
0
|
0
|
0.5
|
4º
|
-1
|
0
|
0
|
0.5
|
5º
|
0
|
0
|
-1
|
0.5
|
5º
|
0
|
0
|
-1
|
0.5
|
6º
|
0
|
0
|
1
|
0.5
|
6º
|
0
|
0
|
1
|
0.5
|
–
|
–
|
–
|
–
|
–
|
7º
|
1
|
1
|
1
|
0.75
|
–
|
–
|
–
|
–
|
–
|
8º
|
1
|
1
|
-1
|
0.75
|
–
|
–
|
–
|
–
|
–
|
9º
|
1
|
-1
|
1
|
0.75
|
–
|
–
|
–
|
–
|
–
|
10º
|
-1
|
-1
|
1
|
0.75
|
–
|
–
|
–
|
–
|
–
|
11º
|
-1
|
1
|
1
|
0.75
|
–
|
–
|
–
|
–
|
–
|
12º
|
1
|
-1
|
-1
|
0.75
|
–
|
–
|
–
|
–
|
–
|
13º
|
-1
|
-1
|
-1
|
0.75
|
–
|
–
|
–
|
–
|
–
|
14º
|
-1
|
1
|
-1
|
0.75
|
b) b-Ag2MoO4-CP method
|
Lattice parameter a = b = c = 9.257781 (Å) and number of faces of trapezohedron-like b-Ag2MoO4 crystal
|
Miller index (hkl)
|
Distance
|
1º
|
2
|
1
|
1
|
1.0
|
2º
|
1
|
2
|
-1
|
1.0
|
3º
|
1
|
-2
|
1
|
1.0
|
4º
|
-2
|
-1
|
1
|
1.0
|
5º
|
-1
|
2
|
1
|
1.0
|
6º
|
2
|
-1
|
-1
|
1.0
|
7º
|
-1
|
-2
|
-1
|
1.0
|
8º
|
-2
|
1
|
-1
|
1.0
|
9º
|
-1
|
-1
|
-2
|
1.0
|
10º
|
1
|
2
|
1
|
1.0
|
11º
|
-2
|
-1
|
-1
|
1.0
|
12º
|
1
|
1
|
2
|
1.0
|
13º
|
1
|
-1
|
2
|
1.0
|
14º
|
1
|
-2
|
-1
|
1.0
|
15º
|
2
|
1
|
-1
|
1.0
|
16º
|
-1
|
1
|
-2
|
1.0
|
17º
|
1
|
1
|
-2
|
1.0
|
18º
|
-1
|
2
|
-1
|
1.0
|
19º
|
-2
|
1
|
1
|
1.0
|
20º
|
-1
|
-1
|
2
|
1.0
|
21º
|
-1
|
1
|
2
|
1.0
|
22º
|
-1
|
-2
|
1
|
1.0
|
23º
|
2
|
-1
|
1
|
1.0
|
24º
|
1
|
-1
|
-2
|
1.0
|
c) b-Ag2MoO4-CH method
|
Lattice parameter a = b = c = 9.317389 (Å) and number of faces of rhombic dodecahedron-like b-Ag2MoO4 crystal
|
Miller index (hkl)
|
Distance
|
1º
|
1
|
1
|
0
|
1.0
|
2º
|
1
|
-1
|
0
|
1.0
|
3º
|
-1
|
-1
|
0
|
1.0
|
4º
|
-1
|
1
|
0
|
1.0
|
5º
|
-1
|
0
|
-1
|
1.0
|
6º
|
0
|
1
|
1
|
1.0
|
7º
|
1
|
0
|
-1
|
1.0
|
8º
|
0
|
1
|
-1
|
1.0
|
9º
|
1
|
0
|
1
|
1.0
|
10º
|
0
|
-1
|
-1
|
1.0
|
11º
|
-1
|
0
|
1
|
1.0
|
12º
|
0
|
-1
|
1
|
1.0
|
Table 5: Colorimetric coordinates and color names for β-Ag2MoO4 microcrystals synthesized by HSIIFC, CP, SC, and CH synthesis methods.
SM
|
L*
|
a*
|
b*
|
DE*
|
C*
|
H*
|
*RGB
Measured
|
*HEX
Measured
|
*Nearest Color found
|
**Nearest Color Observed
|
**RGB
Observed
|
**HEX
Observed
|
β-Ag2MoO4
HSIIFC
|
55,55
|
4,215
|
4,2925
|
55,8748
|
6,01596
|
45,5222
|
140, 131, 115
|
#8c8373
|
Zinc Luster
|
Frappe
|
209,185, 162
|
#d1b9a2
|
β-Ag2MoO4
CP
|
55.227
|
3,87
|
2,8525
|
55,4363
|
4,8076
|
36,3931
|
138, 130, 116
|
#8c8274
|
Nile Clay
|
Hanover
|
217,197, 177
|
#d9c5b1
|
β-Ag2MoO4
SC
|
52,976
|
3,8266
|
1,7633
|
53,1439
|
4,21339
|
24,7402
|
132, 125, 113
|
#847d71
|
Gray (Crayola)
|
Net Worker
|
181,162, 147
|
#b5a293
|
β-Ag2MoO4
CH
|
36,566
|
2,7633
|
-0,4033
|
36,6731
|
2,7926
|
8,3064
|
89, 85, 77
|
#59554d
|
Charcoal Brown
|
Grand Avenue
|
102, 90, 74
|
#665a4a
|
SM = Synthesis method; HSIIFC = Hot Solution Ion Injection with Fast Cooling; PC = Controlled Precipitation; SC = Sonochemical; CH = Conventional Hydrothermal; L = Luminosity, a*(+a* indicates the red colour and –a* indicates the green colour); b*(+b*indicates the yellow colour and –b* indicates the blue color); ΔE= energy difference between samples; C = Chroma; and H = the hue angle, RGB = is the abbreviation of an additive colour system in which R is red, G is the green, and B is the blue, HEX = is the abbreviation for the hexadecimal notation of the colours, *Obtained with Color Software FRU® version 3.22 and ** Color detector - instant colour detect ver