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Volume 64 
Part 3 
Page i16  
March 2008  

Received 14 December 2007
Accepted 30 January 2008
Online 6 February 2008


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Key indicators
Single-crystal X-ray study
T = 295 K
Mean [sigma](Pb-O) = 0.009 Å
R = 0.027
wR = 0.064
Data-to-parameter ratio = 26.3
Details

[alpha]-Lead tellurite from single-crystal data

Valery E. Zavodnik,a* Sergey A. Ivanova,b and Adam I. Stasha

aKarpov Institute of Physical Chemistry, 10 Vorontsovo Pole, 105064 Moscow, Russian Federation, and bMaterials Chemistry, Uppsala University, Box 538, SE-75121, Uppsala, Sweden
Correspondence e-mail: zaval@cc.nifhi.ac.ru

The crystal structure of the title compound, [alpha]-PbTeO3 (PTO), has been reported previously by Mariolacos [Anz. Oesterr. Akad. Wiss. Math. Naturwiss. Kl. (1969), 106, 128-130], refined on powder data. The current determination at room temperature from data obtained from single crystals grown by the Czochralski method shows a significant improvement in the precision of the geometric parameters when all atoms have been refined anisotropically. The selection of a centrosymmetric (C2/c) structure model was confirmed by the second harmonic generation test. The asymmetric unit contains three formula units. The structure of PTO is built up of three types of distorted [PbOx] polyhedra (x = 7 and 9) which share their O atoms with TeO3 pyramidal units. These main anionic polyhedra are responsible for establishing the two types of tunnel required for the stereochemical activity of the lone pairs of the Pb2+ and Te4+ cations.

Related literature

Single crystals of PTO were grown by the Czochralski technique (Kosse, Politova, Bush et al., 1983[Kosse, L. I., Politova, E. D., Bush, A. A., Astafiev, A. V., Stefanovich, S. Yu., Myzgin, E. A. & Venevtsev, Yu. N. (1983). Sov. Phys. Crystallogr. 28, 300-301.]). For the temperature dependence of the physical properties of PTO, see: Kosse, Politova, Astafiev et al. (1983[Kosse, L. I., Politova, E. D., Astafiev, A. V., Guriev, A. V., Turok, I. I. & Venevtsev, Yu. N. (1983). Sov. Phys. Solid State, 25, 1170-1172.]). For the polymorphism of PTO, see: Tananaeva et al. (1977[Tananaeva, O. I., Latypova, Z. Kh. & Novoselova, A. V. (1977). Inorg. Mater. 13, 324-325.]), Robertson et al. (1976[Robertson, D. S., Shaw, N. & Young, I. M. (1976). J. Phys. D Appl. Phys. 9, 1257-1262.]), Young (1979[Young, I. M. (1979). J. Mater. Sci. 14, 1579-1585.]). Several different polymorphs were previously described as monoclinic (Mariolacos, 1969[Mariolacos, K. (1969). Anz. Oesterr. Akad. Wiss. Math. Naturwiss. Kl. 106, 128-130.]), triclinic (Williams, 1979[Williams, S. (1979). Miner. Mag. 43, 453-459.]), orthorhombic (Spiridonov & Tananaeva, 1982[Spiridonov, E. & Tananaeva, L. (1982). Dokl. Acad. Sci. USSR Earth. Sci. Sect. 262, 177-179.]), tetragonal (Sciau et al., 1986[Sciau, P., Lapasset, J. & Moret, J. (1986). Acta Cryst. C42, 1688-1690.]) and cubic (Gaitan et al., 1987[Gaitan, M., Jerez, A., Noguerlas, J., Pico, C. & Veiga, M. L. (1987). Synth. React. Inorg. Chem. 17, 479-483.]). For related literature, see: Brown (1974[Brown, I. D. (1974). J. Solid State Chem. 11, 214-233.]); Galy et al. (1975[Galy, J., Meunier, G., Anderson, S. & Astrom, A. (1975). J. Solid State Chem. 13, 142-159.]); Gillespie (1972[Gillespie, R. J. (1972). Molecular Geometry. London: Van Nostrand Reinhold.]); Tananaeva & Novoselova (1977[Tananaeva, O. I. & Novoselova, A. V. (1977). Inorg. Mater. 13, 910-912.]).

Experimental

Crystal data

  • PbTeO3

  • Mr = 382.79

  • Monoclinic, C 2/c

  • a = 26.555 (5) Å

  • b = 4.593 (1) Å

  • c = 17.958 (4) Å

  • [beta] = 106.97 (3)°

  • V = 2094.9 (7) Å3

  • Z = 24

  • Mo K[alpha] radiation

  • [mu] = 56.32 mm-1

  • T = 295 (2) K

  • 0.14 × 0.04 × 0.02 mm
Data collection

  • Enraf-Nonius CAD-4 diffractometer

  • Absorption correction: refined from [Delta]F (Walker & Stuart, 1983[Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.]) Tmin = 0.234, Tmax = 0.695 (expected range = 0.109-0.324)

  • 3717 measured reflections

  • 3608 independent reflections

  • 1676 reflections with I > 2[sigma](I)

  • Rint = 0.054

  • 3 standard reflections frequency: 60 min intensity decay: none
Refinement

  • R[F2 > 2[sigma](F2)] = 0.026

  • wR(F2) = 0.063

  • S = 0.77

  • 3608 reflections

  • 137 parameters

  • [Delta][rho]max = 2.31 e Å-3

  • [Delta][rho]min = -2.06 e Å-3

Data collection: CAD-4-PC (Enraf-Nonius, 1993[Enraf-Nonius (1993). CAD-4-PC. Enraf-Nonius, Delft, The Netherlands.]); cell refinement: CAD-4-PC; data reduction: CAD-4-PC; 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, 2005[Brandenburg, K. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: CIFTAB97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: FI2057 ).

Acknowledgements

The authors thank Dr E. D. Politova for the single-crystal preparation and Dr S. Yu. Stefanovich for the SHG measurements. This research was supported by the Russian Foundation for Basic Research (grant No. 06-03-32449).

References

Brandenburg, K. (2005). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Brown, I. D. (1974). J. Solid State Chem. 11, 214-233.  [CrossRef] [ChemPort]
Enraf-Nonius (1993). CAD-4-PC. Enraf-Nonius, Delft, The Netherlands.
Gaitan, M., Jerez, A., Noguerlas, J., Pico, C. & Veiga, M. L. (1987). Synth. React. Inorg. Chem. 17, 479-483.  [CrossRef] [ChemPort]
Galy, J., Meunier, G., Anderson, S. & Astrom, A. (1975). J. Solid State Chem. 13, 142-159.  [CrossRef] [ChemPort]
Gillespie, R. J. (1972). Molecular Geometry. London: Van Nostrand Reinhold.
Kosse, L. I., Politova, E. D., Astafiev, A. V., Guriev, A. V., Turok, I. I. & Venevtsev, Yu. N. (1983). Sov. Phys. Solid State, 25, 1170-1172.
Kosse, L. I., Politova, E. D., Bush, A. A., Astafiev, A. V., Stefanovich, S. Yu., Myzgin, E. A. & Venevtsev, Yu. N. (1983). Sov. Phys. Crystallogr. 28, 300-301.
Mariolacos, K. (1969). Anz. Oesterr. Akad. Wiss. Math. Naturwiss. Kl. 106, 128-130.
Robertson, D. S., Shaw, N. & Young, I. M. (1976). J. Phys. D Appl. Phys. 9, 1257-1262.  [CrossRef] [ChemPort]
Sciau, P., Lapasset, J. & Moret, J. (1986). Acta Cryst. C42, 1688-1690.  [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spiridonov, E. & Tananaeva, L. (1982). Dokl. Acad. Sci. USSR Earth. Sci. Sect. 262, 177-179.
Tananaeva, O. I., Latypova, Z. Kh. & Novoselova, A. V. (1977). Inorg. Mater. 13, 324-325.
Tananaeva, O. I. & Novoselova, A. V. (1977). Inorg. Mater. 13, 910-912.
Walker, N. & Stuart, D. (1983). Acta Cryst. A39, 158-166.  [CrossRef] [details]
Williams, S. (1979). Miner. Mag. 43, 453-459.  [CrossRef] [ChemPort]
Young, I. M. (1979). J. Mater. Sci. 14, 1579-1585.  [CrossRef] [ChemPort]

Acta Cryst (2008). E64, i16  [ doi:10.1107/S1600536808003267 ]

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