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Volume 69 
Part 6 
Page i39  
June 2013  

Received 18 March 2013
Accepted 16 May 2013
Online 31 May 2013

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](As-O) = 0.004 Å
Disorder in main residue
R = 0.023
wR = 0.063
Data-to-parameter ratio = 11.0
Details
Open access

LiCo2As3O10: une nouvelle structure à tunnels interconnectés

aLaboratoire de Matériaux et Cristallochimie, Faculté des Sciences, El Manar II, 2092 Tunis, Tunisia, and bInstitut Préparatoire aux Etudes d'Ingénieurs d'El Manar, BP 244 El Manar II, 2092 Tunis, Tunisia
Correspondence e-mail: abderrahmen.guesmi@ipeim.rnu.tn

The title compound, lithium dicobalt(II) triarsenate, LiCo2As3O10, was synthesized by a solid-state reaction. The As atoms and four out of seven O atoms lie on special positions, all with site symmetry m. The Li atoms are disordered over two independent special (site symmetry -1) and general positions with occupancies of 0.54 (7) and 0.23 (4), respectively. The structure model is supported by bond-valence-sum (BVS) and charge-distribution (CHARDI) methods. The structure can be described as a three-dimensional framework constructed from bi-octahedral Co2O10 dimers edge-connected to As3O10 groups. It delimits two sets of tunnels, running parallel to the a and b axes, the latter being the larger. The Li+ ions are located within the intersections of the tunnels. The possible motion of the alkali cations has been investigated by means of the BVS model. This simulation shows that the Li+ motion appears to be easier mainly along the b-axis direction and that this material may possess interesting conduction properties.

Related literature

The investigated compound is the only arsenic member of the isotypic analogues LiM2X3O10 (M = Fe, Co, Ni; X = P, As; Erragh et al., 1996[Erragh, F., Boukhari, A. & Holt, E. M. (1996). Acta Cryst. C52, 1867-1869.]; Ramana et al., 2006[Ramana, C. V., Ait-Salah, A. & Julien, C. M. (2006). Mater. Sci. Eng. B, 135, 78-81.]). For bond-valence-sum analysis, 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.]); Adams (2003[Adams, S. (2003). softBV. University of Göttingen, Germany. http://kristall.uni-mki.gwdg.de/softBV/ .]). For the charge-distribution method, see: Nespolo (2001[Nespolo, M. (2001). CHARDI-IT. Laboratoire CRM2, Université de Nancy I, France.]); Nespolo et al. (2001[Nespolo, M., Ferraris, G., Ivaldi, G. & Hoppe, R. (2001). Acta Cryst. B57, 652-664.]); Guesmi et al. (2006[Guesmi, A., Nespolo, M. & Driss, A. (2006). J. Solid State Chem. 179, 2466-2471.]). For BVS pathway simulation, see: Mazza (2001[Mazza, D. (2001). J. Solid State Chem. 156, 154-160.]); Ouerfelli et al. (2007[Ouerfelli, N., Guesmi, A., Mazza, D., Madani, A., Zid, M. F. & Driss, A. (2007). J. Solid State Chem. 180, 1224-1229.]). For a related compound, see: Satya Kishore & Varadaraju (2006[Satya Kishore, M. V. V. M. & Varadaraju, U. V. (2006). Mater. Res. Bull. 41, 601-607.]).

Experimental

Crystal data
  • LiCo2As3O10

  • Mr = 509.56

  • Monoclinic, P 21 /m

  • a = 4.830 (2) Å

  • b = 8.721 (2) Å

  • c = 9.3269 (9) Å

  • [beta] = 98.08 (3)°

  • V = 388.97 (19) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 16.97 mm-1

  • T = 298 K

  • 0.14 × 0.10 × 0.07 mm

Data collection
  • Enraf-Nonius CAD-4 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 = 0.200, Tmax = 0.383

  • 2027 measured reflections

  • 903 independent reflections

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

  • Rint = 0.024

  • 2 standard reflections every 120 reflections intensity decay: 3%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.023

  • wR(F2) = 0.063

  • S = 1.10

  • 903 reflections

  • 82 parameters

  • 1 restraint

  • [Delta][rho]max = 1.13 e Å-3

  • [Delta][rho]min = -0.90 e Å-3

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1995[Enraf-Nonius (1995). CAD-4 EXPRESS. Enraf-Nonius, Delft, The Netherlands.]); 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, 2001[Brandenburg, K. (2001). 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.]) and publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BR2224 ).


References

Adams, S. (2003). softBV. University of Göttingen, Germany. http://kristall.uni-mki.gwdg.de/softBV/ .
Brandenburg, K. (2001). 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.
Enraf-Nonius (1995). CAD-4 EXPRESS. Enraf-Nonius, Delft, The Netherlands.
Erragh, F., Boukhari, A. & Holt, E. M. (1996). Acta Cryst. C52, 1867-1869.  [CrossRef] [details]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Guesmi, A., Nespolo, M. & Driss, A. (2006). J. Solid State Chem. 179, 2466-2471.  [ISI] [CrossRef] [ChemPort]
Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
Mazza, D. (2001). J. Solid State Chem. 156, 154-160.  [ISI] [CrossRef] [ChemPort]
Nespolo, M. (2001). CHARDI-IT. Laboratoire CRM2, Université de Nancy I, France.
Nespolo, M., Ferraris, G., Ivaldi, G. & Hoppe, R. (2001). Acta Cryst. B57, 652-664.  [CrossRef] [ChemPort] [details]
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. (2007). J. Solid State Chem. 180, 1224-1229.  [ISI] [CrossRef] [ChemPort]
Ramana, C. V., Ait-Salah, A. & Julien, C. M. (2006). Mater. Sci. Eng. B, 135, 78-81.  [CrossRef] [ChemPort]
Satya Kishore, M. V. V. M. & Varadaraju, U. V. (2006). Mater. Res. Bull. 41, 601-607.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.  [ISI] [CrossRef] [ChemPort] [details]


Acta Cryst (2013). E69, i39  [ doi:10.1107/S1600536813013548 ]

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