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Volume 69 
Part 8 
Page i47  
August 2013  

Received 26 June 2013
Accepted 4 July 2013
Online 10 July 2013

Key indicators
Single-crystal X-ray study
T = 298 K
Mean [sigma](Mo-O) = 0.003 Å
Disorder in main residue
R = 0.025
wR = 0.067
Data-to-parameter ratio = 9.0
Details
Open access

K0.78Na0.22MoO2AsO4

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

The title compound, potassium sodium dioxidomolybdenum(VI) arsenate, K0.78Na0.22MoO2AsO4, was synthesized by a solid-state reaction route. The structure is built up from corner-sharing MoO6 octahedra and AsO4 tetrahedra, creating infinite [MoAsO8][infinity] chains running along the b-axis direction. As, Mo and all but one O atom are on special positions (4c) with m symmetry and K (occupancy 0.78) is on a position (4a) of -1 in the tunnels. The possible motion of the alkali cations has been investigated by means of the bond-valance sum (BVS) model. The simulation shows that the Na+ motion appears to be easier mainly along the b-axis direction. Structural relationships between the different compounds of the AMoO2AsO4 (A = Ag, Li, Na, K, Rb) series and MXO8 (M = V; X = P, As) chains are discussed.

Related literature

For background to the physico-chemical properties of related compounds, see: Gueho et al. (1993[Gueho, C., Borel, M. M., Grandin, A., Leclaire, A. & Raveau, B. (1993). J. Solid State Chem. 104, 202-208.]); Piffard et al. (1985[Piffard, Y., Lachgar, A. & Tournoux, M. (1985). J. Solid State Chem. 60, 209-213.]). For details of structurally related compounds, see: Zid & Jouini (1996[Zid, M. F. & Jouini, T. (1996). Acta Cryst. C52, 3-5.], 1999[Zid, M. F. & Jouini, T. (1999). Acta Cryst. C55, 843-845.]); Ben Hlila et al. (2009[Ben Hlila, S., Zid, M. F. & Driss, A. (2009). Acta Cryst. E65, i11.]); Hajji & Zid (2006[Hajji, M. & Zid, M. F. (2006). Acta Cryst. E62, i114-i116.]); Linnros (1970[Linnros, B. (1970). Acta Chem. Scand. 24, 3711-3722.]); Zid et al. (1997[Zid, M. F., Driss, A. & Jouini, T. (1997). J. Solid State Chem. 133, 386-390.]); Hajji et al. (2004[Hajji, M., Zid, M. F., Driss, A. & Jouini, T. (2004). Acta Cryst. C60, i76-i78.]); Belkhiri et al. (2012[Belkhiri, S., Mezaoui, D. & Roisnel, T. (2012). Acta Cryst. E68, i54.]); Benhamada et al. (1991[Benhamada, L., Grandin, A., Borel, M. M., Leclaire, A. & Raveau, B. (1991). Acta Cryst. C47, 1138-1141.]); Boudin et al. (1995[Boudin, S., Grandin, A., Leclaire, A., Borel, M.-M. & Raveau, B. (1995). Acta Cryst. C51, 796-798.]). For the preparation, see: Jouini et al. (2012[Jouini, R., Zid, M. F. & Driss, A. (2012). Acta Cryst. E68, i93.], 2013[Jouini, R., Zid, M. F. & Driss, A. (2013). Acta Cryst. E69, i37.]). For BVS pathway simulation, see: 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.]); Ben Smida et al. (2013[Ben Smida, Y., Guesmi, A. & Driss, A. (2013). Acta Cryst. E69, i39.]); Ben Amor et al. (2008[Ben Amor, R., Guesmi, A., Mazza, D. & Zid, M. F. (2008). J. Soc. Chim. Tunis. 10, 83-92.]). For bond-valence-sum calculations, see: Brown & Altermatt (1985[Brown, I. D. & Altermatt, D. (1985). Acta Cryst. B41, 244-247.]).

Experimental

Crystal data
  • K0.78Na0.22MoO2AsO4

  • Mr = 302.47

  • Orthorhombic, P n m a

  • a = 10.5672 (9) Å

  • b = 6.6323 (8) Å

  • c = 6.9621 (8) Å

  • V = 487.94 (9) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 10.05 mm-1

  • T = 298 K

  • 0.45 × 0.33 × 0.23 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 = 0.025, Tmax = 0.098

  • 1413 measured reflections

  • 576 independent reflections

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

  • Rint = 0.037

  • 2 standard reflections every 120 min intensity decay: 1.2%

Refinement
  • R[F2 > 2[sigma](F2)] = 0.025

  • wR(F2) = 0.067

  • S = 1.17

  • 576 reflections

  • 64 parameters

  • 1 restraint

  • [Delta][rho]max = 0.64 e Å-3

  • [Delta][rho]min = -1.13 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 publication routines (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: BR2228 ).


References

Belkhiri, S., Mezaoui, D. & Roisnel, T. (2012). Acta Cryst. E68, i54.  [CrossRef] [IUCr Journals]
Ben Amor, R., Guesmi, A., Mazza, D. & Zid, M. F. (2008). J. Soc. Chim. Tunis. 10, 83-92.  [ChemPort]
Benhamada, L., Grandin, A., Borel, M. M., Leclaire, A. & Raveau, B. (1991). Acta Cryst. C47, 1138-1141.  [CrossRef] [IUCr Journals]
Ben Hlila, S., Zid, M. F. & Driss, A. (2009). Acta Cryst. E65, i11.  [CrossRef] [IUCr Journals]
Ben Smida, Y., Guesmi, A. & Driss, A. (2013). Acta Cryst. E69, i39.  [CrossRef] [IUCr Journals]
Boudin, S., Grandin, A., Leclaire, A., Borel, M.-M. & Raveau, B. (1995). Acta Cryst. C51, 796-798.  [CrossRef] [IUCr Journals]
Brandenburg, K. (1998). DIAMOND. University of Bonn, Germany.
Brown, I. D. & Altermatt, D. (1985). Acta Cryst. B41, 244-247.  [CrossRef] [Web of Science] [IUCr Journals]
Duisenberg, A. J. M. (1992). J. Appl. Cryst. 25, 92-96.  [CrossRef] [ChemPort] [Web of Science] [IUCr Journals]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [Web of Science] [CrossRef] [ChemPort] [IUCr Journals]
Gueho, C., Borel, M. M., Grandin, A., Leclaire, A. & Raveau, B. (1993). J. Solid State Chem. 104, 202-208.  [CrossRef] [ChemPort] [Web of Science]
Hajji, M. & Zid, M. F. (2006). Acta Cryst. E62, i114-i116.  [CrossRef] [ChemPort] [IUCr Journals]
Hajji, M., Zid, M. F., Driss, A. & Jouini, T. (2004). Acta Cryst. C60, i76-i78.  [CrossRef] [IUCr Journals]
Harms, K. & Wocadlo, S. (1995). XCAD4. University of Marburg, Germany.
Jouini, R., Zid, M. F. & Driss, A. (2012). Acta Cryst. E68, i93.  [CrossRef] [IUCr Journals]
Jouini, R., Zid, M. F. & Driss, A. (2013). Acta Cryst. E69, i37.  [CrossRef] [IUCr Journals]
Linnros, B. (1970). Acta Chem. Scand. 24, 3711-3722.  [CrossRef] [ChemPort]
Macícek, J. & Yordanov, A. (1992). J. Appl. Cryst. 25, 73-80.  [CrossRef] [Web of Science] [IUCr Journals]
North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359.  [CrossRef] [IUCr Journals]
Ouerfelli, N., Guesmi, A., Mazza, D., Madani, A., Zid, M. F. & Driss, A. (2007). J. Solid State Chem. 180, 1224-1229.  [Web of Science] [CrossRef] [ChemPort]
Piffard, Y., Lachgar, A. & Tournoux, M. (1985). J. Solid State Chem. 60, 209-213.  [CrossRef] [ChemPort] [Web of Science]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [IUCr Journals]
Zid, M. F., Driss, A. & Jouini, T. (1997). J. Solid State Chem. 133, 386-390.  [Web of Science] [CrossRef] [ChemPort]
Zid, M. F. & Jouini, T. (1996). Acta Cryst. C52, 3-5.  [CrossRef] [IUCr Journals]
Zid, M. F. & Jouini, T. (1999). Acta Cryst. C55, 843-845.  [CrossRef] [IUCr Journals]


Acta Cryst (2013). E69, i47  [ doi:10.1107/S1600536813018540 ]

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