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Volume 69 
Part 3 
Page i17  
March 2013  

Received 31 January 2013
Accepted 4 February 2013
Online 13 February 2013

Key indicators
Single-crystal X-ray study
T = 100 K
Mean [sigma](Er-S) = 0.001 Å
R = 0.017
wR = 0.050
Data-to-parameter ratio = 27.4
Details
Open access

Barium dierbium(III) tetrasulfide

aDepartment of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208-3113, USA
Correspondence e-mail: ibers@chem.northwestern.edu

Barium dierbium(III) tetrasulfide, BaEr2S4, crystallizes with four formula units in the orthorhombic space group Pnma in the CaFe2O4 structure type. The asymmetric unit contains two Er, one Ba, and four S atoms, each with .m. site symmetry. The structure consists of channels formed by corner- and edge-sharing ErS6 octahedra in which Ba atoms reside. The resultant coordination of Ba is that of a bicapped trigonal prism.

Related literature

The unit-cell parameters of BaEr2S4, which crystallizes in the CaFe2O4 structure type (Decker & Kasper, 1957[Decker, B. F. & Kasper, J. S. (1957). Acta Cryst. 10, 332-337.]), were previously determined from X-ray powder diffraction data (Patrie et al., 1964[Patrie, M., Golabi, S. M., Flahaut, J. & Domange, L. (1964). C. R. Hebd. Seances Acad. Sci. 259, 4039-4042.]). For related structures, see: Bugaris & Ibers (2009[Bugaris, D. E. & Ibers, J. A. (2009). Acta Cryst. C65, i60-i62.]); Narducci et al. (2000[Narducci, A. A., Yang, Y., Digman, M. A., Sipes, A. B. & Ibers, J. A. (2000). J. Alloys Compd, 303-304, 432-439.]); Carpenter & Hwu (1992[Carpenter, J. D. & Hwu, S.-J. (1992). Acta Cryst. C48, 1164-1167.]); Flahaut et al. (1965[Flahaut, J., Guittard, M., Patrie, M., Pardo, M. P., Golabi, S. M. & Domange, L. (1965). Acta Cryst. 19, 14-19.]); Schurz & Schleid (2011[Schurz, C. M. & Schleid, T. (2011). Crystals, 1, 78-86.]). For synthetic details, see: Bugaris & Ibers (2008[Bugaris, D. E. & Ibers, J. A. (2008). J. Solid State Chem. 181, 3189-3193.]); Haneveld & Jellinek (1969[Haneveld, A. J. K. & Jellinek, F. (1969). J. Less Common Met. 18, 123-129.]). For standardization of structural data, see: Gelato & Parthé (1987[Gelato, L. M. & Parthé, E. (1987). J. Appl. Cryst. 20, 139-143.]).

Experimental

Crystal data
  • BaEr2S4

  • Mr = 600.10

  • Orthorhombic, P n m a

  • a = 12.1455 (3) Å

  • b = 3.9884 (1) Å

  • c = 14.3837 (4) Å

  • V = 696.76 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 30.53 mm-1

  • T = 100 K

  • 0.16 × 0.03 × 0.02 mm

Data collection
  • Bruker APEXII CCD diffractometer

  • Absorption correction: numerical face indexed (Sheldrick, 2008a[Sheldrick, G. M. (2008a). SADABS. University of Göttingen, Germany.]) Tmin = 0.084, Tmax = 0.528

  • 9866 measured reflections

  • 1207 independent reflections

  • 1196 reflections with I > 2[sigma](I)

  • Rint = 0.030

Refinement
  • R[F2 > 2[sigma](F2)] = 0.017

  • wR(F2) = 0.050

  • S = 1.87

  • 1207 reflections

  • 44 parameters

  • [Delta][rho]max = 2.46 e Å-3

  • [Delta][rho]min = -2.58 e Å-3

Data collection: APEX2 (Bruker, 2009[Bruker (2009). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2009[Bruker (2009). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008b[Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008b[Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.]); molecular graphics: CrystalMaker (Palmer, 2012[Palmer, D. (2012). CrystalMaker Software. CrystalMaker Software Ltd, Oxfordshire, England.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BR2222 ).


Acknowledgements

The research was kindly supported at Northwestern University by the US Department of Energy, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division and Division of Materials Science and Engineering Grant ER-15522. Use was made of the IMSERC X-ray Facility at Northwestern University, supported by the International Institute of Nanotechnology (IIN).

References

Bruker (2009). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Bugaris, D. E. & Ibers, J. A. (2008). J. Solid State Chem. 181, 3189-3193.  [ISI] [CrossRef] [ChemPort]
Bugaris, D. E. & Ibers, J. A. (2009). Acta Cryst. C65, i60-i62.  [CrossRef] [details]
Carpenter, J. D. & Hwu, S.-J. (1992). Acta Cryst. C48, 1164-1167.  [CrossRef] [details]
Decker, B. F. & Kasper, J. S. (1957). Acta Cryst. 10, 332-337.  [CrossRef] [ChemPort] [details]
Flahaut, J., Guittard, M., Patrie, M., Pardo, M. P., Golabi, S. M. & Domange, L. (1965). Acta Cryst. 19, 14-19.  [CrossRef] [ChemPort] [details]
Gelato, L. M. & Parthé, E. (1987). J. Appl. Cryst. 20, 139-143.  [CrossRef] [ISI] [details]
Haneveld, A. J. K. & Jellinek, F. (1969). J. Less Common Met. 18, 123-129.  [CrossRef] [ChemPort]
Narducci, A. A., Yang, Y., Digman, M. A., Sipes, A. B. & Ibers, J. A. (2000). J. Alloys Compd, 303-304, 432-439.  [ISI] [CrossRef] [ChemPort]
Palmer, D. (2012). CrystalMaker Software. CrystalMaker Software Ltd, Oxfordshire, England.
Patrie, M., Golabi, S. M., Flahaut, J. & Domange, L. (1964). C. R. Hebd. Seances Acad. Sci. 259, 4039-4042.
Schurz, C. M. & Schleid, T. (2011). Crystals, 1, 78-86.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008a). SADABS. University of Göttingen, Germany.
Sheldrick, G. M. (2008b). Acta Cryst. A64, 112-122.  [CrossRef] [details]


Acta Cryst (2013). E69, i17  [ doi:10.1107/S1600536813003541 ]

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