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Volume 69 
Part 9 
Pages i57-i58  
September 2013  

Received 27 May 2013
Accepted 9 August 2013
Online 17 August 2013

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma]() = 0.000 Å
Disorder in main residue
R = 0.018
wR = 0.052
Data-to-parameter ratio = 11.8
Details
Open access

Lithium vanado(V)molybdate(VI), Li[VMoO6]

aLaboratoire de Matériaux et Cristallochimie, Faculté des Sciences de Tunis, Université de Tunis ElManar, 2092 Manar II Tunis, Tunisia
Correspondence e-mail: faouzi.zid@fst.rnu.tn

Brannerite-type Li[VMoO6] has been synthesized by a solid state reaction route. The V and Mo atoms statistically occupy the same site with mirror symmetry and are octahedrally surrounded by O atoms. The framework is two-dimensional and is built up from edge-sharing (V,Mo)O6 octahedra forming (VMoO6)[infinity] layers that run parallel to the (001) plane. Li+ ions are situated in position with symmetry 2/m in the interlayer space. The bond-valence analysis reveals that the Li+ ionic conductivity is along the [010] and [110] directions, and shows that this material may have interesting conduction properties. This simulation proposes a model of the lithium conduction pathways.

Related literature

For background to lithium-ion batteries, see: Delmas et al. (1999[Delmas, C., Ménétrier, M., Croguennec, L., Levasseur, S., Pérès, J. P., Pouillerie, C., Prado, G., Fournès, L. & Weill, F. (1999). Int. J. Inorg. Mater. 1, 11-19.]); Cabana et al. (2003[Cabana, J., Rousse, G., Fuertes, A. & Rosa Palacin, M. (2003). J. Mater. Chem. 13, 2402-2404.]); Yin et al. (2003[Yin, S. C., Grondey, H., Strobel, P., Anne, M. & Nazar, L. F. (2003). J. Am. Chem. Soc. 125, 10402-10411.]); Morgan et al. (2002[Morgan, D., Ceder, G., Saidi, M. Y., Swoyer, J., Huang, H. & Adamson, G. (2002). Chem. Mater. 14, 4684-4693.]); Gaubicher et al. (2000[Gaubicher, J., Wurm, C., Goward, G., Masquelier, C. & Nazar, L. (2000). Chem. Mater. 12, 3240-3242.]); Sato et al. (2000[Sato, M., Ohkawa, H., Yoshida, K., Saito, M., Uematsu, K. & Toda, K. (2000). Solid State Ionics, 135, 137-142.]); Fu et al. (2010[Fu, P., Zhao, Y., Dong, Y. & Hou, X. (2010). J. Phys. Chem. Solids, 71, 394-399.]); Mikhailova et al. (2010[Mikhailova, D., Sarapulova, A., Voss, A., Thomas, A., Oswald, S., Gruner, W., Trots, D. M., Bramnik, N. N. & Ehrenberg, H. (2010). Chem. Mater. 22, 3165-3173.]). For details of structural relationships with other compounds, see: Andersson & Magnéli (1950[Andersson, G. & Magnéli, A. (1950). Acta Chem. Scand. 4, 793-797.]); Darriet & Galy (1968[Darriet, B. & Galy, J. (1968). Bull. Soc. Fr. Minér. Crist. 91, 325-331.]); Karen et al. (2006[Karen, P., Moodenbaugh, A. R., Goldberger, J., Santhosh, P. N. & Woodward, P. M. (2006). J. Solid State Chem. 197, 2120-2125.]); Knyazev et al. (2009[Knyazev, A. V., Maczka, M., Smirnova, N. N., Macalik, L., Kurznetsova, N. Yu. & Letyanina, I. A. (2009). J. Solid State Chem. 182, 3003-3012.]); Mocala & Ziolkowski (1987[Mocala, K. & Ziolkowski, J. (1987). J. Solid State Chem. 69, 299-311.]); Mucha et al. (1999[Mucha, D., Olszewski, P. K. & Napruszewska, B. (1999). J. Solid State Chem. 146, 197-201.]); Ruh & Wadsley (1966[Ruh, R. & Wadsley, A. D. (1966). Acta Cryst. 21, 974-978.]); Shklover et al. (1996[Shklover, V., Haibach, T., Ried, F., Nesper, R. & Novak, P. (1996). J. Solid State Chem. 123, 317-323.]). For details of the bond-valence method, see: Brown, (2002[Brown, I. D. (2002). The Chemical Bond in Inorganic Chemistry - The Bond Valence Model, IUCr Monographs on Crystallography, No. 12. Oxford University Press.]). For BVS pathway simulation, see: Mazza et al. (2002[Mazza, D., Ronchetti, S., Bohnkè, O., Duroy, H. & Fourquet, J. L. (2002). Solid State Ionics, 149, 81-88.]); Ben Smida et al. (2013[Ben Smida, Y., Guesmi, A. & Driss, A. (2013). Acta Cryst. E69, i39.]); Mazza (2001[Mazza, D. (2001). J. Solid State Chem. 156, 154-160.]); Ouerfelli et al. (2007a[Ouerfelli, N., Guesmi, A., Mazza, D., Madani, A., Zid, M. F. & Driss, A. (2007a). J. Solid State Chem. 180, 1224-1229.],b[Ouerfelli, N., Guesmi, A., Mazza, D., Madani, A., Zid, M. F. & Driss, A. (2007b). J. Solid State Chem. 180, 2942-2947.]).

Experimental

Crystal data
  • LiMoVO6

  • Mr = 249.82

  • Monoclinic, C 2/m

  • a = 9.3555 (9) Å

  • b = 3.6432 (5) Å

  • c = 6.6887 (7) Å

  • [beta] = 111.669 (6)°

  • V = 211.87 (4) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 5.10 mm-1

  • T = 298 K

  • 0.29 × 0.22 × 0.14 mm

Data collection
  • Enraf-Nonius CAD4 diffractometer

  • Absorption correction: [psi] scan (North et al., 1968[North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.]) Tmin = 0.274, Tmax = 0.498

  • 876 measured reflections

  • 354 independent reflections

  • 350 reflections with I > 2[sigma](I)

  • Rint = 0.018

  • 2 standard reflections every 120 min intensity decay: 1.1%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.018

  • wR(F2) = 0.052

  • S = 1.16

  • 354 reflections

  • 30 parameters

  • [Delta][rho]max = 0.90 e Å-3

  • [Delta][rho]min = -0.57 e Å-3

Data collection: CAD-4 EXPRESS (Duisenberg, 1992[Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.]; Macícek & Yordanov, 1992[Macícek, J. & Yordanov, A. (1992). J. Appl. Cryst. 25, 73-80.]); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995[Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: DIAMOND (Brandenburg, 1998[Brandenburg, K. (1998). DIAMOND. University of Bonn, Germany.]); software used to prepare material for publication: WinGX (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: RU2052 ).


References

Andersson, G. & Magnéli, A. (1950). Acta Chem. Scand. 4, 793-797.  [CrossRef] [ChemPort]
Ben Smida, Y., Guesmi, A. & Driss, A. (2013). Acta Cryst. E69, i39.  [CrossRef] [details]
Brandenburg, K. (1998). DIAMOND. University of Bonn, Germany.
Brown, I. D. (2002). The Chemical Bond in Inorganic Chemistry - The Bond Valence Model, IUCr Monographs on Crystallography, No. 12. Oxford University Press.
Cabana, J., Rousse, G., Fuertes, A. & Rosa Palacin, M. (2003). J. Mater. Chem. 13, 2402-2404.  [ISI] [CrossRef] [ChemPort]
Darriet, B. & Galy, J. (1968). Bull. Soc. Fr. Minér. Crist. 91, 325-331.  [ChemPort]
Delmas, C., Ménétrier, M., Croguennec, L., Levasseur, S., Pérès, J. P., Pouillerie, C., Prado, G., Fournès, L. & Weill, F. (1999). Int. J. Inorg. Mater. 1, 11-19.  [ISI] [CrossRef] [ChemPort]
Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.  [CrossRef] [ChemPort] [ISI] [details]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Fu, P., Zhao, Y., Dong, Y. & Hou, X. (2010). J. Phys. Chem. Solids, 71, 394-399.  [ISI] [CrossRef] [ChemPort]
Gaubicher, J., Wurm, C., Goward, G., Masquelier, C. & Nazar, L. (2000). Chem. Mater. 12, 3240-3242.  [ISI] [CrossRef] [ChemPort]
Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
Karen, P., Moodenbaugh, A. R., Goldberger, J., Santhosh, P. N. & Woodward, P. M. (2006). J. Solid State Chem. 197, 2120-2125.  [ISI] [CrossRef]
Knyazev, A. V., Maczka, M., Smirnova, N. N., Macalik, L., Kurznetsova, N. Yu. & Letyanina, I. A. (2009). J. Solid State Chem. 182, 3003-3012.  [ISI] [CrossRef] [ChemPort]
Macícek, J. & Yordanov, A. (1992). J. Appl. Cryst. 25, 73-80.  [CrossRef] [ISI] [details]
Mazza, D. (2001). J. Solid State Chem. 156, 154-160.  [ISI] [CrossRef] [ChemPort]
Mazza, D., Ronchetti, S., Bohnkè, O., Duroy, H. & Fourquet, J. L. (2002). Solid State Ionics, 149, 81-88.  [ISI] [CrossRef] [ChemPort]
Mikhailova, D., Sarapulova, A., Voss, A., Thomas, A., Oswald, S., Gruner, W., Trots, D. M., Bramnik, N. N. & Ehrenberg, H. (2010). Chem. Mater. 22, 3165-3173.  [ISI] [CrossRef] [ChemPort]
Mocala, K. & Ziolkowski, J. (1987). J. Solid State Chem. 69, 299-311.  [ChemPort]
Morgan, D., Ceder, G., Saidi, M. Y., Swoyer, J., Huang, H. & Adamson, G. (2002). Chem. Mater. 14, 4684-4693.  [ISI] [CrossRef] [ChemPort]
Mucha, D., Olszewski, P. K. & Napruszewska, B. (1999). J. Solid State Chem. 146, 197-201.  [ISI] [CrossRef] [ChemPort]
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.  [CrossRef] [details]
Ouerfelli, N., Guesmi, A., Mazza, D., Madani, A., Zid, M. F. & Driss, A. (2007a). J. Solid State Chem. 180, 1224-1229.  [ISI] [CrossRef] [ChemPort]
Ouerfelli, N., Guesmi, A., Mazza, D., Madani, A., Zid, M. F. & Driss, A. (2007b). J. Solid State Chem. 180, 2942-2947.  [ISI] [CrossRef] [ChemPort]
Ruh, R. & Wadsley, A. D. (1966). Acta Cryst. 21, 974-978.  [CrossRef] [ChemPort] [details]
Sato, M., Ohkawa, H., Yoshida, K., Saito, M., Uematsu, K. & Toda, K. (2000). Solid State Ionics, 135, 137-142.  [ISI] [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Shklover, V., Haibach, T., Ried, F., Nesper, R. & Novak, P. (1996). J. Solid State Chem. 123, 317-323.  [CrossRef] [ChemPort] [ISI]
Yin, S. C., Grondey, H., Strobel, P., Anne, M. & Nazar, L. F. (2003). J. Am. Chem. Soc. 125, 10402-10411.  [ISI] [CrossRef] [PubMed] [ChemPort]


Acta Cryst (2013). E69, i57-i58   [ doi:10.1107/S1600536813022411 ]

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