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Syntheses and crystal structures of four new silver(I) iodates with d 0-transition metal cations

DOI: 10.1039/b917907k

Source and publish data:

Dalton Transactions p. 1473 - 1479 (2010)

Update date:2022-08-10

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Authors:

Sun, Chuan-FuSun, Chuan-Fu

Hu, Chun-LiHu, Chun-Li

Kong, FangKong, Fang

Yang, Bing-PingYang, Bing-Ping

Mao, Jiang-GaoMao, Jiang-Gao

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Article abstract of DOI:10.1039/b917907k

Systematic explorations of new phases in the AgI-Ti IV/VV/MoVI-iodate systems led to four new quaternary silver iodates, namely, Ag2Ti(IO3)6, Ag2(VO2)(IO3)3, Ag 2(V2O4)(IO3)4, and Ag2(MoO2)(IO3)4. They represent the first examples of silver iodates containing d0 transition metal cations. Ag2Ti(IO3)6 is isostructural with K2Ti(IO3)6 and its structure features a zero-dimensional (0D) [Ti(IO3)6]2- anionic unit composed of non-distorted TiO6 octahedron corner-sharing with six IO3- groups. Such anions are further bridged by Ag + ions into a 3D network. In both Ag2(VO 2)(IO3)3 and Ag2(V2O 4)(IO3)4, each vanadium(v) is octahedrally coordinated by one terminal and two bridging oxo anions as well as three iodate anions in unidentate fashion. Neighboring VO6 octahedra form a 1D vanadium(v) oxide chain via corner-sharing oxo anions, such chains are further decorated by iodate anions in bridging or unidentate fashion. Ag 2(VO2)(IO3)3 features a thick triple layer composed of two Ag(2)(VO2)(IO3)2 and one Ag(1)IO3 sheet whereas Ag2(V2O 4)(IO3)4 features a 3D network composed of 1D [(V2O4)(IO3)3]- anionic chains along the c-axis that are interconnected by [Ag4(IO 3)2]2+ clusters. Ag2(MoO 2)(IO3)4 is isostructural with K 2(MoO2)(IO3)4 and its structure features a 3D network built from 0D [(MoO2)(IO3) 4]2- anions further interconnected by Ag+ ions. Optical and luminescent property measurements as well as band structure calculations based on density functional theory (DFT) methods have also been performed. The Royal Society of Chemistry 2010.

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Full text of DOI:10.1039/b917907k

Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
Syntheses and crystal structures of four new silver(I) iodates  
with d0-transition metal cations  
Chuan-Fu Sun,a,b Chun-Li Hu,a Fang Kong,a Bing-Ping Yang,a and Jiang-Gao  
Mao*a  
Supporting Information  
Table S1. The state energies (eV) of the lowest conduction band (L-CB) and the  
highest valence band (H-VB) of the compounds.  
Compound  
k-point  
L-CB  
H-VB  
-0.06517  
-0.00977  
-0.1009  
0
F (0.500, 0.000, -0.500)  
G (0.000, 0.000, 0.000)  
Z (0.500, 0.500, -0.500)  
G (0.000, 0.000, 0.000)  
Z (0.000, 0.000, 0.500)  
T (-0.500, 0.000, 0.500)  
Y (-0.500, 0.000, 0.000)  
S (-0.500, 0.500, 0.000)  
X (0.000, 0.500, 0.000)  
U (0.000, 0.500, 0.500)  
R (-0.500, 0.500, 0.500)  
G (0.000, 0.000, 0.000)  
Z (0.000, 0.000, 0.500)  
T (-0.500, 0.000, 0.500)  
Y (-0.500, 0.000, 0.000)  
S (-0.500, 0.500, 0.000)  
X (0.000, 0.500, 0.000)  
U (0.000, 0.500, 0.500)  
R (-0.500, 0.500, 0.500)  
L (-0.500, 0.000, 0.500)  
M (-0.500, -0.500, 0.500)  
A (-0.500, 0.000, 0.000)  
G (0.000, 0.000, 0.000)  
Z (0.000, -0.500, 0.500)  
V (0.000, 0.000, 0.500)  
2.63354  
3.11124  
2.74795  
1.73235  
1.86021  
1.86028  
1.73259  
1.76454  
1.76424  
1.81258  
1.81265  
2.15024  
2.15746  
2.16355  
2.17405  
2.17466  
2.17363  
2.18236  
2.17896  
2.30048  
2.37752  
2.17908  
2.23341  
2.30048  
2.23891  
Ag2Ti(IO3)6  
-0.12211  
-0.1245  
-0.00427  
-0.01764  
-0.01732  
-0.20866  
-0.21059  
-0.00891  
-0.0313  
-0.04238  
-0.00556  
0
Ag2(VO2)(IO3)3  
Ag2(V2O4)(IO3)4  
-0.00868  
-0.0273  
-0.01311  
-0.112  
0
-0.11929  
-0.27318  
-0.112  
Ag2(MoO2)(IO3)4  
-0.30068  
1
Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
Table S2. The calculated bond orders of the compounds.  
For Ag2Ti(IO3)6  
Bond  
Ti-O  
I-O  
Bond length  
1.946  
Bond order  
0.47  
Bond  
I-O  
I-O  
Bond length  
1.810  
Bond order  
0.39  
1.813  
0.42  
1.885  
0.21  
Ag-O  
2.563  
0.14  
Ag-O  
2.810  
0.05  
For Ag2(VO2)(IO3)3  
Bond  
V-O  
V-O  
V-O  
I-O  
I-O  
I-O  
I-O  
I-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Bond length  
1.605  
1.907  
2.058  
1.778  
1.798  
1.816  
1.827  
1.910  
2.344  
2.367  
2.546  
2.727  
2.833  
Bond order  
0.95  
Bond  
V-O  
V-O  
V-O  
I-O  
I-O  
I-O  
I-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Bond length  
1.706  
2.022  
2.431  
1.797  
1.810  
1.818  
1.849  
2.311  
Bond order  
0.77  
0.48  
0.35  
0.46  
0.34  
0.31  
0.28  
0.18  
0.16  
0.17  
0.10  
0.06  
0.04  
0.33  
0.13  
0.37  
0.43  
0.38  
0.24  
0.18  
0.15  
0.12  
0.06  
0.06  
0.03  
2.365  
2.452  
2.723  
2.793  
2.841  
For Ag2(V2O4)(IO3)4  
Bond  
V-O  
V-O  
V-O  
V-O  
V-O  
V-O  
I-O  
I-O  
I-O  
I-O  
I-O  
Bond length  
1.602  
1.676  
1.958  
1.998  
2.069  
2.202  
1.791  
1.804  
1.813  
1.831  
1.834  
1.854  
2.461  
2.496  
2.529  
2.549  
2.571  
2.611  
Bond order  
0.94  
0.77  
0.39  
0.35  
0.30  
0.20  
0.42  
0.39  
0.42  
0.30  
0.29  
0.22  
0.12  
0.11  
Bond  
V-O  
V-O  
V-O  
V-O  
V-O  
V-O  
I-O  
I-O  
I-O  
I-O  
I-O  
Bond length  
1.624  
1.698  
1.985  
2.001  
2.098  
2.222  
1.797  
1.811  
1.820  
1.834  
1.852  
1.863  
2.484  
2.507  
2.540  
2.564  
2.593  
2.668  
Bond order  
0.90  
0.75  
0.38  
0.35  
0.32  
0.22  
0.40  
0.35  
0.36  
0.27  
0.26  
0.21  
0.12  
0.10  
0.11  
I-O  
I-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
Ag-O  
0.08  
0.11  
0.09  
0.08  
0.10  
0.09  
0.06  
For Ag2(MoO2)(IO3)4  
Bond order Bond  
Bond  
Bond length  
Bond length  
Bond order  
2
Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
Mo-O  
Mo-O  
I-O  
I-O  
I-O  
Ag-O  
Ag-O  
Ag-O  
1.716  
2.199  
1.805  
1.809  
1.917  
2.448  
2.602  
2.640  
0.93  
0.25  
0.40  
0.30  
0.15  
0.15  
0.09  
0.10  
Mo-O  
I-O  
I-O  
1.955  
1.798  
1.832  
1.850  
2.410  
2.541  
2.630  
0.47  
0.40  
0.38  
0.27  
0.12  
0.08  
0.07  
I-O  
Ag-O  
Ag-O  
Ag-O  
3
Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
(a)  
（b）  
4
Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
(c)  
Figure S1. Simulated and experimental XRD powder patterns for Ag2(VO2)(IO3)3,  
Ag2(V2O4)(IO3)4, and Ag2(MoO2)(IO3)4.  
(a)  
5
Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
(b)  
(c)  
Figure S2. IR spectra for Ag2(VO2)(IO3)3 (a), Ag2(V2O4)(IO3)4 (b), and  
Ag2(MoO2)(IO3)4 (c).  
Figure S3. Optical diffuse reflectance spectra for Ag2(VO2)(IO3)3, Ag2(V2O4)(IO3)4,  
6
Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
and Ag2(MoO2)(IO3)4.  
Figure S4. UV absorption spectra for Ag2(VO2)(IO3)3, Ag2(V2O4)(IO3)4, and  
Ag2(MoO2)(IO3)4.  
Figure S5. TGA curves for Ag2(VO2)(IO3)3, Ag2(V2O4)(IO3)4, and Ag2(MoO2)(IO3)4.  
7
Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
Figure S6. Band structures for Ag2Ti(IO3)6 (a), Ag2(VO2)(IO3)3 (b), Ag2(V2O4)(IO3)4  
(c), and Ag2(MoO2)(IO3)4 (d). The Fermi level is set at 0 eV.  
8
Supplementary Material (ESI) for Dalton Transactions  
This journal is © The Royal Society of Chemistry 2010  
Figure S7. Total and partial density of states of Ag2Ti(IO3)6 (a), Ag2(VO2)(IO3)3 (b),  
Ag2(V2O4)(IO3)4 (c), and Ag2(MoO2)(IO3)4 (d). The Fermi level is set at  
0 eV.  
9

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