Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2022 Aug 1;78(Pt 4):637-642.
doi: 10.1107/S2052520622006473. Epub 2022 Jul 13.

Resolving the structure of V3O7·H2O and Mo-substituted V3O7·H2O

Jürgen Schoiber  1 , Daniela Söllinger  1 , Volodymyr Baran  2 , Thomas Diemant  3 , Günther J Redhammer  1 , R Jurgen Behm  3 , Simone Pokrant  1
Affiliations

Resolving the structure of V3O7·H2O and Mo-substituted V3O7·H2O

Jürgen Schoiber et al. Acta Crystallogr B Struct Sci Cryst Eng Mater. .

Abstract

Vanadate compounds, such as V3O7·H2O, are of high interest due to their versatile applications as electrode material for metal-ion batteries. In particular, V3O7·H2O can insert different ions such as Li+, Na+, K+, Mg2+ and Zn2+. In that case, well resolved crystal structure data, such as crystal unit-cell parameters and atom positions, are needed in order to determine the structural information of the inserted ions in the V3O7·H2O structure. In this work, fundamental crystallographic parameters, i.e. atomic displacement parameters, are determined for the atoms in the V3O7·H2O structure. Furthermore, vanadium ions were substituted by molybdenum in the V3O7·H2O structure [(V2.85Mo0.15)O7·H2O] and the crystallographic positions of the molybdenum ions and their oxidation state are elucidated.

Keywords: electrode material; hydrated vanadate; powder X-ray diffraction; powder neutron diffraction; vanadium oxide.

PubMed Disclaimer

Figures

Figure 1
Figure 1
Crystal structure of V3O7·H2O based on data from Oka et al. (1990 ▸) viewed along the c axis, space group Pnam: (a) in ball-and-stick form and (b) polyhedron style. The colours turquoise (V1), orange (V2) and green (V3) represent the three different vanadium positions in the structure. Red spheres represent oxygen atoms. The grey spheres represent the oxygen of the water molecule in the structure.
Figure 2
Figure 2
Neutron diffraction (ND) pattern of Rietveld refined V3O7·H2O. The black dots represent the experimentally obtained ND pattern. The red line with dots represents the calculated pattern. The blue line shows the difference between the experimental and calculated patterns. The green vertical lines represent the Bragg peak positions.
Figure 3
Figure 3
Crystal structure of V3O7·H2O with view along the c axis, space group Pnam, in ball and sticks form without (a) and with hydrogen position (b); data sets for (a) are from Oka et al. (1990 ▸); data sets for (b) are from the refined structure. The colours turquoise (V1), orange (V2) and green (V3) represent the three different vanadium positions in the structure. Red spheres represent oxygen atoms, while the grey sphere represents the oxygen atom of the crystal water molecule without hydrogen bonds. The pinkish spheres represent the hydrogen atoms of the water molecule in the structure.
Figure 4
Figure 4
(a) XRD powder pattern of (V2.85Mo0.15)O7·H2O. The black dots represent the obtained XRD pattern. The red line with dots represents the calculated pattern. The blue line shows the difference between the experimental and calculated patterns. The green vertical lines represent the Bragg peak positions. (b) Refined Mo-substituted HVO structure (V2.85Mo0.15)O7·H2O. (c) HVO structure.
Figure 5
Figure 5
XPS spectrum of Mo-substituted HVO in the Mo(3d) domain.
See this image and copyright information in PMC

References

    1. Gao, S., Chen, Z., Wei, M., Wei, K. & Zhou, H. (2009). Electrochim. Acta, 54, 1115–1118.
    1. He, P., Quan, Y., Xu, X., Yan, M., Yang, W., An, Q., He, L. & Mai, L. (2017). Small, 13, 1702551. - PubMed
    1. Hoelzel, M., Senyshyn, A., Juenke, N., Boysen, H., Schmahl, W. & Fuess, H. (2012). Nucl. Instrum. Methods Phys. Res. A, 667, 32–37.
    1. Huang, X., Rui, X., Hng, H. H. & Yan, Q. (2015). Part. Part. Syst. Charact. 32, 276–294.
    1. Kuhn, A., Pérez-Flores, J. C., Prado-Gonjal, J., Morán, E., Hoelzel, M., Díez-Gómez, V., Sobrados, I., Sanz, J. & García-Alvarado, F. (2022). Chem. Mater. 34, 694–705.