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Volume 69 
Part 2 
Page i7  
February 2013  

Received 17 December 2012
Accepted 8 January 2013
Online 16 January 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](Mo-O) = 0.001 Å
Disorder in main residue
R = 0.016
wR = 0.032
Data-to-parameter ratio = 16.2
Details
Open access

The defect scheelite-type lanthanum(III) ortho-oxidomolybdate(VI) La0.667[MoO4]

aInstitut für Anorganische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany
Correspondence e-mail: hartenbach@iac.uni-stuttgart.de

In scheelite-type La0.667[MoO4], one crystallographically unique position with site symmetry -4.. and an occupancy of 2/3 is found for the La3+ cation. The cation is surrounded by eight O atoms in the shape of a trigonal dodecahedron. The structure also contains one [MoO4]2- anion (site symmetry -4..), which is surrounded by eight vertex-attached La3+ cations. The polyhedra around the La3+ cations are interconnected via common edges, building up a three-dimensional network, in the tetrahedral voids of which the Mo6+ cations reside.

Related literature

For isotypic Ln0.667[MoO4] structures with Ln = Ce, Pr, Nd and Sm, see: Schustereit et al. (2011[Schustereit, T., Müller, S. L., Schleid, Th. & Hartenbach, I. (2011). Crystals, 1, 244-253.]). For synthetic details, see: Liu et al. (2012[Liu, J., Wang, J., Zhang, Z., Chen, H., Yang, X., Li, R. & Zhao, J. (2012). J. Lumin. 137, 2874-2878.]).

Experimental

Crystal data
  • La0.667[MoO4]

  • Mr = 252.59

  • Tetragonal, I 41 /a

  • a = 5.3599 (3) Å

  • c = 11.9425 (7) Å

  • V = 343.09 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 11.74 mm-1

  • T = 293 K

  • 0.11 × 0.08 × 0.06 mm

Data collection
  • Nonius KappaCCD diffractometer

  • Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1995[Stoe & Cie (1995). X-SHAPE. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.291, Tmax = 0.480

  • 2577 measured reflections

  • 260 independent reflections

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

  • Rint = 0.046

Refinement
  • R[F2 > 2[sigma](F2)] = 0.016

  • wR(F2) = 0.032

  • S = 0.98

  • 260 reflections

  • 16 parameters

  • [Delta][rho]max = 0.41 e Å-3

  • [Delta][rho]min = -0.37 e Å-3

Table 1
Selected bond lengths (Å)

La-Oi 2.5728 (14)
La-Oii 2.5766 (14)
Mo-O 1.7606 (14)
Symmetry codes: (i) [y+{\script{1\over 4}}, -x+{\script{1\over 4}}, z+{\script{1\over 4}}]; (ii) [-x+{\script{1\over 2}}, -y, z+{\script{1\over 2}}].

Data collection: COLLECT (Nonius, 1998[Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.]); cell refinement: SCALEPACK (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); data reduction: SCALEPACK and DENZO (Otwinowski & Minor, 1997[Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.]); 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, 2006[Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2715 ).


Acknowledgements

This work was supported by the State of Baden-Württemberg (Stuttgart) and the Deutsche Forschungsgemeinschaft (DFG, Frankfurt/Main) within the funding program Open Access Publishing.

References

Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Liu, J., Wang, J., Zhang, Z., Chen, H., Yang, X., Li, R. & Zhao, J. (2012). J. Lumin. 137, 2874-2878.  [ISI] [CrossRef]
Nonius (1998). COLLECT. Nonius BV, Delft, The Netherlands.
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C. W. Carter Jr & R. M. Sweet, pp. 307-326. New York: Academic Press.
Schustereit, T., Müller, S. L., Schleid, Th. & Hartenbach, I. (2011). Crystals, 1, 244-253.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Stoe & Cie (1995). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


Acta Cryst (2013). E69, i7  [ doi:10.1107/S1600536813000731 ]

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