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Volume 69 
Part 5 
Page i26  
May 2013  

Received 15 March 2013
Accepted 27 March 2013
Online 10 April 2013

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](Co-O) = 0.005 Å
Disorder in main residue
R = 0.046
wR = 0.110
Data-to-parameter ratio = 18.9
Details
Open access

Pentacobalt(II) divanadium(III) tetrakis(diphosphate), Co5V2(P2O7)4

aInstitut für Anorganische Chemie, Universität Bonn, Gerhard-Domagk-Strasse 1, 53121 Bonn, Germany
Correspondence e-mail: rglaum@uni-bonn.de

Co5V2(P2O7)4 was crystallized by chemical vapour transport using HCl as transport agent. Its crystal structure is isotypic to that of FeII5FeIII2(P2O7)4 and can be regarded as a member of the thortveitite structure family with corrugated layers of metal-oxygen polyhedra extending parallel to (010). Significant occupational disorder between cobalt(II) and vanadium(III) is observed. Four of the five cation sites are occupied by both cobalt and vanadium. The fifth cation site (Co1) is occupied by cobalt only. Sites Co1, M3 and M4 are located on twofold axes. Sites Co1, M2, M3 and M4 show octahedral coordination by oxygen; M5 has a square-pyramidal environment.

Related literature

For related structures, see: Cruickshank et al. (1962[Cruickshank, D. W. J., Lynton, H. & Barclay, G. A. (1962). Acta Cryst. 15, 491-498.]); Gossner & Mussgnug (1929[Gossner, B. & Mussgnug, F. (1929). Centr. Min. Abt. No. I.]); Krishnamachari & Calvo (1972[Krishnamachari, N. & Calvo, C. (1972). Acta Cryst. B28, 2883-2885.]); Litterscheid (2009[Litterscheid, C. (2009). Dissertation, Universität Bonn, Germany. URL: http://hss.ulb.uni-bonn.de/2009/1928/1928.pdf .]); Malaman et al. (1992[Malaman, B., Ijjaali, M., Gerardin, R., Venturini, G. & Gleitzer, C. (1992). Eur. J. Solid State Inorg. Chem. 29, 1269-1284.]); Palkina et al. (1985[Palkina, K. K., Maksimova, S. I., Chibiskova, N. T., Schlesinger, K. & Ladwig, G. (1985). Z. Anorg. Allg. Chem. 529, 89-96.]); Stefanidis & Nord (1984[Stefanidis, T. & Nord, A. G. (1984). Acta Cryst. C40, 1995-1999.]); Zachariasen (1930[Zachariasen, W. H. (1930). Z. Kristallogr. 73, 1-6.]). For the preparation, see: Binnewies et al. (2012[Binnewies, M., Glaum, R., Schmidt, M. & Schmidt, P. (2012). In Chemical Vapor Transport Reactions. Berlin: W. de Gruyter.]); Litterscheid (2009[Litterscheid, C. (2009). Dissertation, Universität Bonn, Germany. URL: http://hss.ulb.uni-bonn.de/2009/1928/1928.pdf .]).

Experimental

Crystal data
  • Co5V2(P2O7)4

  • Mr = 1092.29

  • Orthorhombic, C 2221

  • a = 8.3551 (4) Å

  • b = 9.7067 (5) Å

  • c = 23.8555 (11) Å

  • V = 1934.69 (16) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 5.92 mm-1

  • T = 293 K

  • 0.08 × 0.08 × 0.08 mm

Data collection
  • Stoe IPDS 2T diffractometer

  • Absorption correction: multi-scan (Blessing, 1995[Blessing, R. H. (1995). Acta Cryst. A51, 33-38.]) Tmin = 0.495, Tmax = 0.647

  • 9445 measured reflections

  • 3800 independent reflections

  • 2832 reflections with I > 2[sigma](I)

  • Rint = 0.082

Refinement
  • R[F2 > 2[sigma](F2)] = 0.046

  • wR(F2) = 0.110

  • S = 0.92

  • 3800 reflections

  • 201 parameters

  • 1 restraint

  • [Delta][rho]max = 1.02 e Å-3

  • [Delta][rho]min = -1.17 e Å-3

  • Absolute structure: Flack (1983[Flack, H. D. (1983). Acta Cryst. A39, 876-881.]), 2275 Friedel pairs

  • Flack parameter: -0.02 (2)

Data collection: X-AREA (Stoe & Cie, 2002[Stoe & Cie (2002). X-AREA and X-RED. Stoe & Cie, Darmstadt, Germany.]); cell refinement: X-AREA; data reduction: X-RED (Stoe & Cie, 2002[Stoe & Cie (2002). X-AREA and X-RED. 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, 2008[Brandenburg, K. (2008). DIAMOND, Crystal Impact GbR, Bonn, Germany.]); software used to prepare material for publication: WinGX (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: BR2223 ).


Acknowledgements

We thank Dr G. Schnakenburg (University of Bonn) for the data collection.

References

Binnewies, M., Glaum, R., Schmidt, M. & Schmidt, P. (2012). In Chemical Vapor Transport Reactions. Berlin: W. de Gruyter.
Blessing, R. H. (1995). Acta Cryst. A51, 33-38.  [CrossRef] [details]
Brandenburg, K. (2008). DIAMOND, Crystal Impact GbR, Bonn, Germany.
Cruickshank, D. W. J., Lynton, H. & Barclay, G. A. (1962). Acta Cryst. 15, 491-498.  [CrossRef] [ChemPort] [details]
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.  [ISI] [CrossRef] [ChemPort] [details]
Flack, H. D. (1983). Acta Cryst. A39, 876-881.  [CrossRef] [details]
Gossner, B. & Mussgnug, F. (1929). Centr. Min. Abt. No. I.
Krishnamachari, N. & Calvo, C. (1972). Acta Cryst. B28, 2883-2885.  [CrossRef] [ChemPort] [details] [ISI]
Litterscheid, C. (2009). Dissertation, Universität Bonn, Germany. URL: http://hss.ulb.uni-bonn.de/2009/1928/1928.pdf .
Malaman, B., Ijjaali, M., Gerardin, R., Venturini, G. & Gleitzer, C. (1992). Eur. J. Solid State Inorg. Chem. 29, 1269-1284.  [ChemPort]
Palkina, K. K., Maksimova, S. I., Chibiskova, N. T., Schlesinger, K. & Ladwig, G. (1985). Z. Anorg. Allg. Chem. 529, 89-96.  [CrossRef] [ChemPort]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [ChemPort] [details]
Stefanidis, T. & Nord, A. G. (1984). Acta Cryst. C40, 1995-1999.  [CrossRef] [details]
Stoe & Cie (2002). X-AREA and X-RED. Stoe & Cie, Darmstadt, Germany.
Zachariasen, W. H. (1930). Z. Kristallogr. 73, 1-6.  [ChemPort]


Acta Cryst (2013). E69, i26  [ doi:10.1107/S1600536813008507 ]

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