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Volume 64 
Part 6 
Page i28  
June 2008  

Received 1 April 2008
Accepted 15 April 2008
Online 3 May 2008


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Key indicators
Single-crystal X-ray study
T = 291 K
Mean [sigma](O-B) = 0.007 Å
R = 0.031
wR = 0.083
Data-to-parameter ratio = 17.0
Details

Dipraseodymium(III) pyroborate molybdate(VI), Pr2(B2O5)(MoO4)

Peter Helda* and Petra Beckera

aInstitut für Kristallographie, Universität zu Köln, Zülpicher Strasse 49b, D-50674 Köln, Germany
Correspondence e-mail: peter.held@uni-koeln.de

Single crystals of triclinic Pr2(B2O5)(MoO4) were prepared from an incongruently melting flux in the system Pr2O3-MoO3-B2O3 in a platinum crucible in an atmosphere of air. In the crystal structure, distorted edge-sharing [PrO8] square antiprisms form a three-dimensional framework. These are further linked by isolated [MoO4] tetrahedra and isolated pyroborate groups [B2O5], the latter consisting of two independent trigonal [BO3] groups sharing one O atom. The [MoO4] tetrahedra and the [B2O5] groups are arranged in alternating layers parallel to the ab plane.

Related literature

A rough investigation of the ternary systems RE2O3-B2O3-MoO3 (RE = rare earth element) has been reported by Lysanova et al. (1983[Lysanova, G. V., Dzhurinskii, B. F., Komova, M. G. & Tananaev, I. V. (1983). Russ. J. Inorg. Chem. 28, 1344-1349.]) and Dzhurinskii & Lysanova (1998[Dzhurinskii, B. F. & Lysanova, G. V. (1998). Russ. J. Inorg. Chem. 43, 1931-1940.]). X-ray powder diffraction data of RE2(B2O5)(MoO4) compounds with RE = Pr, Nd, Sm, Eu, Gd and Tb were reported by Lysanova et al. (1983[Lysanova, G. V., Dzhurinskii, B. F., Komova, M. G. & Tananaev, I. V. (1983). Russ. J. Inorg. Chem. 28, 1344-1349.]). Geometric parameters of [BO3] groups were reviewed by Zobetz (1982[Zobetz, E. (1982). Z. Kristallogr. 160, 81-92.]).

Experimental

Crystal data

  • Pr2(B2O5)(MoO4)

  • Mr = 543.38

  • Triclinic, [P \overline 1]

  • a = 5.2806 (5) Å

  • b = 7.0278 (5) Å

  • c = 10.5824 (9) Å

  • [alpha] = 74.557 (6)°

  • [beta] = 76.307 (7)°

  • [gamma] = 73.065 (6)°

  • V = 356.69 (5) Å3

  • Z = 2

  • Mo K[alpha] radiation

  • [mu] = 15.20 mm-1

  • T = 291 (2) K

  • 0.20 × 0.15 × 0.12 mm
Data collection

  • Enraf-Nonius CAD-4 diffractometer

  • Absorption correction: [psi] scan (MolEN; Fair, 1990[Fair, C. K. (1990). MolEN. Enraf-Nonius, Delft, The Netherlands.]) Tmin = 0.296, Tmax = 0.999 (expected range = 0.048-0.161)

  • 4733 measured reflections

  • 2155 independent reflections

  • 1983 reflections with I > 2[sigma](I)

  • Rint = 0.019

  • 3 standard reflections every 100 reflections intensity decay: 1.7%
Refinement

  • R[F2 > 2[sigma](F2)] = 0.031

  • wR(F2) = 0.082

  • S = 1.13

  • 2155 reflections

  • 127 parameters

  • [Delta][rho]max = 2.55 e Å-3

  • [Delta][rho]min = -1.73 e Å-3

Table 1
Selected bond lengths (Å)

Pr1-O4 2.370 (3)
Pr1-O3i 2.430 (3)
Pr1-O1i 2.450 (3)
Pr1-O5ii 2.461 (3)
Pr1-O7 2.480 (3)
Pr1-O2 2.529 (3)
Pr1-O2iii 2.557 (3)
Pr1-O6iv 2.610 (3)
Pr2-O8 2.364 (3)
Pr2-O8v 2.375 (3)
Pr2-O4vi 2.456 (3)
Pr2-O3 2.506 (3)
Pr2-O1 2.513 (3)
Pr2-O3vii 2.585 (3)
Pr2-O1viii 2.585 (3)
Pr2-O6ix 2.645 (4)
Mo-O5 1.748 (3)
Mo-O7 1.748 (3)
Mo-O6 1.782 (4)
Mo-O2x 1.803 (3)
B1-O8 1.345 (6)
B1-O4 1.370 (6)
B1-O9 1.387 (6)
B2-O9xi 1.373 (6)
B2-O1xi 1.378 (6)
B2-O3 1.384 (6)
Symmetry codes: (i) x, y+1, z; (ii) -x+1, -y+1, -z-1; (iii) -x+1, -y, -z-1; (iv) x, y-1, z; (v) -x, -y-1, -z; (vi) -x+1, -y-1, -z; (vii) -x, -y-2, -z; (viii) -x+1, -y-2, -z; (ix) -x, -y, -z; (x) -x, -y+1, -z-1; (xi) x-1, y, z.

Data collection: MACH3 (Enraf-Nonius, 1993[Enraf-Nonius (1993). MACH3 Server Software. OpenVMS. Enraf-Nonius, Delft, The Netherlands.]); cell refinement: MACH3; data reduction: MolEN (Fair, 1990[Fair, C. K. (1990). MolEN. Enraf-Nonius, Delft, The Netherlands.]); 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: ATOMS (Dowty, 2002[Dowty, E. (2002). ATOMS. Shape Software, Kingsport, Tennessee, USA.]); software used to prepare material for publication: publCIF (Westrip, 2008[Westrip, S. P. (2008). publCIF. In preparation.]).

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2175 ).

Acknowledgements

This work was supported by the Deutsche Forschungsgemeinschaft (DFG) under project BE 2147/6-1.

References

Dowty, E. (2002). ATOMS. Shape Software, Kingsport, Tennessee, USA.
Dzhurinskii, B. F. & Lysanova, G. V. (1998). Russ. J. Inorg. Chem. 43, 1931-1940.
Enraf-Nonius (1993). MACH3 Server Software. OpenVMS. Enraf-Nonius, Delft, The Netherlands.
Fair, C. K. (1990). MolEN. Enraf-Nonius, Delft, The Netherlands.
Lysanova, G. V., Dzhurinskii, B. F., Komova, M. G. & Tananaev, I. V. (1983). Russ. J. Inorg. Chem. 28, 1344-1349.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Westrip, S. P. (2008). publCIF. In preparation.
Zobetz, E. (1982). Z. Kristallogr. 160, 81-92.  [ChemPort]

Acta Cryst (2008). E64, i28  [ doi:10.1107/S1600536808010386 ]

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