Acta Crystallographica Section B

Volume 65, Part 1 (February 2009)

research papers


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Acta Cryst. (2009). B65, 1-10    [ doi:10.1107/S0108768108029340 ]

High-pressure crystal structure of the non-linear optical compound BiB3O6 from two-dimensional powder diffraction data

R. E. Dinnebier, B. Hinrichsen, A. Lennie and M. Jansen

Abstract: Our recently proposed method for automatic detection, calibration and evaluation of Debye-Scherrer ellipses using pattern-recognition techniques and advanced signal filtering was applied to the two-dimensional powder diffraction data of the non-ferroelectric, non-centrosymmetric non-linear optical (NLO) compound [alpha]-BiB3O6 as a function of pressure. At ambient conditions, [alpha]-BiB3O6 crystallizes in the space group C2 (phase I). In the pressure range between P = 6.09 and 6.86 GPa, it exhibits a first-order phase transition into a structure with the space group C1 (P1) [phase II at P = 8.34 GPa: a = 7.4781 (6), b = 3.9340 (4), c = 6.2321 (6) Å, [alpha] = 93.73 (1), [beta] = 102.93 (1), [gamma] = 90.76 (1)°, and V = 178.24 (3) Å3]. Non-linear compression behaviour over the entire pressure range is observed, which can be described by two Vinet relations in the ranges from P = 0.0 to 6.09 GPa, and from P = 6.86 to 11.6 GPa. The extrapolated bulk moduli of the high-pressure phases were determined to be K0 = 38 (1) GPa for phase I, and K0 = 114 (10) GPa for phase II. The crystal structures of both phases were refined against X-ray powder diffraction data measured at several pressures between 0.0 and 11.6 GPa. The structural phase transition of [alpha]-BiB3O6 is mainly characterized by a reorientation of the [BO3]3- triangles, the [BO4]5- tetrahedra and the lone electron pair which is localized at Bi3+, in order to optimize crystal packing.

Keywords: high pressure; powder diffraction; non-linear optics; pattern-recognition techniques; advanced signal filtering.

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Rietveld powder data file (CIF format) (69.7 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup2.rtv ]
Powder data for BiB3O6 at 0.0 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup3.rtv ]
Powder data for BiB3O6 at 0.5 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup4.rtv ]
Powder data for BiB3O6 at 1.1 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup5.rtv ]
Powder data for BiB3O6 at 1.64 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup6.rtv ]
Powder data for BiB3O6 at 1.7 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup7.rtv ]
Powder data for BiB3O6 at 2.2 GPa

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Rietveld powder data file (CIF format) (101.2 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup8.rtv ]
Powder data for BiB3O6 at 2.8 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup9.rtv ]
Powder data for BiB3O6 at 3.6 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup10.rtv ]
Powder data for BiB3O6 at 4.3 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup11.rtv ]
Powder data for BiB3O6 at 5.0 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup12.rtv ]
Powder data for BiB3O6 at 5.35 GPa

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup13.rtv ]
Powder data for BiB3O6 at 6.09 GPa (set 1)

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup14.rtv ]
Powder data for BiB3O6 at 6.09 GPa (set 2)

rtvdisplay filedownload file

Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup15.rtv ]
Powder data for BiB3O6 at 6.86 GPa

rtvdisplay filedownload file

Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup16.rtv ]
Powder data for BiB3O6 at 7.3 GPa

rtvdisplay filedownload file

Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup17.rtv ]
Powder data for BiB3O6 at 8.34 GPa

rtvdisplay filedownload file

Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup18.rtv ]
Powder data for BiB3O6 at 9.35 GPa

rtvdisplay filedownload file

Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup19.rtv ]
Powder data for BiB3O6 at 11.4 GPa (set 1)

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Rietveld powder data file (CIF format) (95.4 kbytes)
[ doi:10.1107/S0108768108029340/kd5025sup20.rtv ]
Contains datablock BiB3O6_11.4GPa_set2

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