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Volume 65 
Part 3 
Page i20  
March 2009  

Received 26 January 2009
Accepted 16 February 2009
Online 21 February 2009

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Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](Nd-Se) = 0.0005 Å
R = 0.026
wR = 0.060
Data-to-parameter ratio = 31.4
Details
Open access

C-type Nd2Se3

Christof Schneck,a Patrick Hössa and Thomas Schleida*

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

The title compound, neodymium sesquiselenide, is isotypic with the other known rare-earth metal(III) selenides M2Se3 (M = La-Pr and Sm-Lu) with the cubic C-type structure. It adopts a cation-defective Th3P4-type arrangement with close to 8/9 of the unique neodymium-cation site occupied, leading to the composition Nd2.667Se4 (Z = 4) or Nd2Se3 (Z = 5.333), respectively. The Nd3+ cations are thus surrounded by eight selenide anions, forming trigonal [NdSe8]13- dodecahedra, whereas the Se2- anions exhibit a sixfold coordination, but due to the under-occupation of neodymium, each one is statistically surrounded by only 5.333 cations. The crystal studied was a merohedral twin with a 0.31 (6):0.69 (6) domain ratio.

Related literature

For the structural family with the cation-defective Th3P4-type arrangement, see: Pardo et al. (1963[Pardo, M. P., Flahaut, J. & Domange, L. (1963). C. R. Acad. Sci., 256, 1793-1796.]); Flahaut et al. (1965[Flahaut, J., Guittard, M., Patrie, M., Pardo, M. P., Golabi, S. M. & Domange, L. (1965). Acta Cryst. 19, 14-19.]); Lashkarev & Paderno (1965[Lashkarev, G. V. & Paderno, Y. B. (1965). Inorg. Mater. (USSR), 1, 1620-1623.]). For the rare-earth sesquiselenides M2Se3 with M = La-Pr and Sm-Lu, see: Grundmeier & Urland (1995[Grundmeier, T. & Urland, W. (1995). Z. Anorg. Allg. Chem. 621, 1977-1979.]); Folchnandt (1997[Folchnandt, M. (1997). Dissertation, University of Stuttgart, Germany.]); Folchnandt & Schleid (2001[Folchnandt, M. & Schleid, Th. (2001). Z. Anorg. Allg. Chem. 627, 1411-1413.]); Folchnandt et al. (2004[Folchnandt, M., Schneck, C. & Schleid, Th. (2004). Z. Anorg. Allg. Chem. 630, 149-155.]).

Experimental

Crystal data

  • Nd2.667Se4

  • Mr = 700.48

  • Cubic, [I \overline 43d ]

  • a = 8.8632 (6) Å

  • V = 696.26 (8) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 40.39 mm-1

  • T = 293 K

  • 0.03 × 0.03 × 0.02 mm
Data collection

  • Stoe IPDS-I diffractometer

  • Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1999[Stoe & Cie (1999). X-SHAPE. Stoe & Cie, Darmstadt, Germany.]) Tmin = 0.305, Tmax = 0.401

  • 8964 measured reflections

  • 220 independent reflections

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

  • Rint = 0.065
Refinement

  • R[F2 > 2[sigma](F2)] = 0.026

  • wR(F2) = 0.060

  • S = 1.22

  • 220 reflections

  • 7 parameters

  • [Delta][rho]max = 1.01 e Å-3

  • [Delta][rho]min = -2.11 e Å-3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 92 Friedel pairs

  • Flack parameter: 0.31 (6)

Table 1
Selected bond lengths (Å)

Nd-Sei (4×) 2.9675 (5)
Nd-Se (4×) 3.1732 (6)
Symmetry codes: (i) [-x+{\script{1\over 2}}, -y, z+{\script{1\over 2}}].

Data collection: DIF4 (Stoe & Cie, 1992[Stoe & Cie (1992). DIF4 and REDU4. Stoe & Cie, Darmstadt, Germany.]); cell refinement: DIF4; data reduction: REDU4 (Stoe & Cie, 1992[Stoe & Cie (1992). DIF4 and REDU4. Stoe & Cie, Darmstadt, 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, 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: MG2064 ).

Acknowledgements

Financial support by the state of Baden-Württemberg (Stuttgart) and the Deutsche Forschungsgemeinschaft (DFG; Frankfurt/Main) is gratefully acknowledged. Furthermore we thank Dr Falk Lissner for the data collection.

References

Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.
Flack, H. D. (1983). Acta Cryst. A39, 876-881.  [CrossRef] [details]
Flahaut, J., Guittard, M., Patrie, M., Pardo, M. P., Golabi, S. M. & Domange, L. (1965). Acta Cryst. 19, 14-19.  [CrossRef] [ChemPort] [details]
Folchnandt, M. (1997). Dissertation, University of Stuttgart, Germany.
Folchnandt, M. & Schleid, Th. (2001). Z. Anorg. Allg. Chem. 627, 1411-1413.  [CrossRef] [ChemPort]
Folchnandt, M., Schneck, C. & Schleid, Th. (2004). Z. Anorg. Allg. Chem. 630, 149-155.  [CrossRef]
Grundmeier, T. & Urland, W. (1995). Z. Anorg. Allg. Chem. 621, 1977-1979.  [CrossRef] [ChemPort]
Lashkarev, G. V. & Paderno, Y. B. (1965). Inorg. Mater. (USSR), 1, 1620-1623.
Pardo, M. P., Flahaut, J. & Domange, L. (1963). C. R. Acad. Sci., 256, 1793-1796.  [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Stoe & Cie (1992). DIF4 and REDU4. Stoe & Cie, Darmstadt, Germany.
Stoe & Cie (1999). X-SHAPE. Stoe & Cie, Darmstadt, Germany.

Acta Cryst (2009). E65, i20  [ doi:10.1107/S1600536809005455 ]

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